4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile

C43H29N3 — CID 163746431

IUPAC4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1C1=CC=CC(n2c3ccccc3c3cc(-c4ccccc4)ccc32)C1
InChIInChI=1S/C43H29N3/c44-28-32-21-23-34(46-40-18-7-4-15-35(40)36-16-5-8-19-41(36)46)27-38(32)31-13-10-14-33(25-31)45-42-20-9-6-17-37(42)39-26-30(22-24-43(39)45)29-11-2-1-3-12-29/h1-24,26-27,33H,25H2
InChIKeyLMHDQILSCQTMKU-UHFFFAOYSA-N
MW587.73 g/mol
LogP11.01
Rot. Bonds4

About 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile

4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile (PubChem CID 163746431) has the molecular formula C43H29N3 and a molecular weight of 587.73 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile
PubChem CID163746431
Molecular FormulaC43H29N3
Molecular Weight587.73 g/mol
Exact Mass587.24
IUPAC Name4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1C1=CC=CC(n2c3ccccc3c3cc(-c4ccccc4)ccc32)C1
InChIInChI=1S/C43H29N3/c44-28-32-21-23-34(46-40-18-7-4-15-35(40)36-16-5-8-19-41(36)46)27-38(32)31-13-10-14-33(25-31)45-42-20-9-6-17-37(42)39-26-30(22-24-43(39)45)29-11-2-1-3-12-29/h1-24,26-27,33H,25H2
InChIKeyLMHDQILSCQTMKU-UHFFFAOYSA-N
XLogP11.01
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-6-(9-phenylcarbazol-2-yl)-9-(5-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 145212544
2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
CID 145427145
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
4-[3,6-bis[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 163509824
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489
4-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122418234
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903142

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile?
The IUPAC name of 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile (CID 163746431) is 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile.
What is the SMILES notation for 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile?
The canonical SMILES for 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1C1=CC=CC(n2c3ccccc3c3cc(-c4ccccc4)ccc32)C1.
What is the InChIKey of 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile?
The InChIKey is LMHDQILSCQTMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3/c44-28-32-21-23-34(46-40-18-7-4-15-35(40)36-16-5-8-19-41(36)46)27-38(32)31-13-10-14-33(25-31)45-42-20-9-6-17-37(42)39-26-30(22-24-43(39)45)29-11-2-1-3-12-29/h1-24,26-27,33H,25H2.
What are the key properties of 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile?
4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile has a molecular weight of 587.73 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile is sourced from PubChem (CID 163746431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).