3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile

C45H32N4 — CID 167280289

IUPAC3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile
SMILESCC1C=Cc2c(n(-c3ccc(C4C(c5ccc(C#N)cc5-n5c6ccccc6c6ccccc65)=CC=CC4C#N)cc3)c3ccccc23)C1
InChIInChI=1S/C45H32N4/c1-29-17-23-37-36-12-2-5-14-40(36)48(43(37)25-29)33-21-19-31(20-22-33)45-32(28-47)9-8-13-39(45)38-24-18-30(27-46)26-44(38)49-41-15-6-3-10-34(41)35-11-4-7-16-42(35)49/h2-24,26,29,32,45H,25H2,1H3
InChIKeyFDXWEXINJRYTQE-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.68
Rot. Bonds4

About 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile

3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile (PubChem CID 167280289) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile
PubChem CID167280289
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile
SMILESCC1C=Cc2c(n(-c3ccc(C4C(c5ccc(C#N)cc5-n5c6ccccc6c6ccccc65)=CC=CC4C#N)cc3)c3ccccc23)C1
InChIInChI=1S/C45H32N4/c1-29-17-23-37-36-12-2-5-14-40(36)48(43(37)25-29)33-21-19-31(20-22-33)45-32(28-47)9-8-13-39(45)38-24-18-30(27-46)26-44(38)49-41-15-6-3-10-34(41)35-11-4-7-16-42(35)49/h2-24,26,29,32,45H,25H2,1H3
InChIKeyFDXWEXINJRYTQE-UHFFFAOYSA-N
XLogP10.68
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-carbazol-9-yl-5-cyanophenyl)-4-(10-methyl-10,11-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 155299843
4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile
CID 139565983
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
3-carbazol-9-yl-4-[3-(4-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155081292
1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile
CID 167280596
8-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958597
4-carbazol-9-yl-3-(7,8-dihydro-6H-cyclohepta[b]indol-5-yl)benzonitrile
CID 134217246
N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N,9-diphenylcarbazol-3-amine
CID 163884371
9-[9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 149264127
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476143
9-[5-cyano-2-[3-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155079936

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile?
The IUPAC name of 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile (CID 167280289) is 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile is CC1C=Cc2c(n(-c3ccc(C4C(c5ccc(C#N)cc5-n5c6ccccc6c6ccccc65)=CC=CC4C#N)cc3)c3ccccc23)C1.
What is the InChIKey of 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile?
The InChIKey is FDXWEXINJRYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-29-17-23-37-36-12-2-5-14-40(36)48(43(37)25-29)33-21-19-31(20-22-33)45-32(28-47)9-8-13-39(45)38-24-18-30(27-46)26-44(38)49-41-15-6-3-10-34(41)35-11-4-7-16-42(35)49/h2-24,26,29,32,45H,25H2,1H3.
What are the key properties of 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile?
3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile has a molecular weight of 628.78 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-4-[5-cyano-6-[4-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,3-dien-1-yl]benzonitrile is sourced from PubChem (CID 167280289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).