Monomers
9-But-1-enylcarbazole
Identifiers
IUPAC name
9-but-1-enylcarbazole
InchI
InChI=1S/C16H15N/c1-2-3-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h3-12H,2H2,1H3
InchI Key
IUHZKDDCUOBXCA-UHFFFAOYSA-N
SMILES
CCC=Cn1c2ccccc2c2c1cccc2
Canonical SMILES
CCC=CN1C2=CC=CC=C2C3=CC=CC=C31
Isomeric SMILES
CCC=CN1C2=CC=CC=C2C3=CC=CC=C31
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H15N
Heavy Atom Count
17
Molecular Weight
221.303
Exact Molecular Weight
221.1204
Valence Electrons
84
Radical Electrons
0
tPSA
4.93
MolLogP
4.6752
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
0
Aromatic Heterocycles
1
Aliphatic Rings
0
Aromatic Rings
3
MOL File
RDKit 3D
32 34 0 0 0 0 0 0 0 0999 V2000
4.6041 -0.3433 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 -0.6758 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 0.0586 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3593 -0.5763 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -0.1723 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 1.0347 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 2.3125 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 3.4144 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 3.3050 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 2.0426 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 0.9425 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 -0.4020 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 -1.0585 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 -2.4334 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 -3.1144 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 -2.3994 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -1.0421 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 0.7843 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -0.6627 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6310 -0.7270 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 -0.3191 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 -1.7629 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 1.1032 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 -1.7024 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 2.4562 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 4.3981 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 4.1935 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 1.9277 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -2.9727 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -4.1845 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 -2.9438 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -0.4806 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
13 5 1 0
11 6 1 0
17 12 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
2 22 1 0
3 23 1 0
4 24 1 0
7 25 1 0
8 26 1 0
9 27 1 0
10 28 1 0
14 29 1 0
15 30 1 0
16 31 1 0
17 32 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers