3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile

C49H33N3 — CID 163484812

IUPAC3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c(n5-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)C=CCC4)ccc32)c1
InChIInChI=1S/C49H33N3/c50-32-33-9-8-12-41(29-33)52-47-16-7-5-14-43(47)45-31-39(24-28-49(45)52)38-23-27-48-44(30-38)42-13-4-6-15-46(42)51(48)40-25-21-37(22-26-40)36-19-17-35(18-20-36)34-10-2-1-3-11-34/h1-3,5-12,14-31H,4,13H2
InChIKeyCHRNNBGUGZOQNT-UHFFFAOYSA-N
MW663.82 g/mol
LogP12.56
Rot. Bonds5

About 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile

3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile (PubChem CID 163484812) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile
PubChem CID163484812
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC Name3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c(n5-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)C=CCC4)ccc32)c1
InChIInChI=1S/C49H33N3/c50-32-33-9-8-12-41(29-33)52-47-16-7-5-14-43(47)45-31-39(24-28-49(45)52)38-23-27-48-44(30-38)42-13-4-6-15-46(42)51(48)40-25-21-37(22-26-40)36-19-17-35(18-20-36)34-10-2-1-3-11-34/h1-3,5-12,14-31H,4,13H2
InChIKeyCHRNNBGUGZOQNT-UHFFFAOYSA-N
XLogP12.56
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163851325
2,5-diphenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[3-(9-phenyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 163897898
2-(6-carbazol-9-yl-3,4-dihydrocarbazol-9-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 170372272
9-phenyl-2-(9-triphenylen-2-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 163694127
3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 89431253
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004
4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile;4-[3-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 157150513
4-carbazol-9-yl-5-[2-[3-(6-cyano-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086566

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile (CID 163484812) is 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile is N#Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c(n5-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)C=CCC4)ccc32)c1.
What is the InChIKey of 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile?
The InChIKey is CHRNNBGUGZOQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c50-32-33-9-8-12-41(29-33)52-47-16-7-5-14-43(47)45-31-39(24-28-49(45)52)38-23-27-48-44(30-38)42-13-4-6-15-46(42)51(48)40-25-21-37(22-26-40)36-19-17-35(18-20-36)34-10-2-1-3-11-34/h1-3,5-12,14-31H,4,13H2.
What are the key properties of 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile?
3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile has a molecular weight of 663.82 g/mol, XLogP of 12.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 163484812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).