9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile

C44H30N4 — CID 155086115

IUPAC9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2C2=C(n3c4c(c5c(C#N)cccc53)CCC=C4)CCC=C2)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H30N4/c45-27-30-25-24-29(26-43(30)48-39-20-8-4-16-35(39)36-17-5-9-21-40(36)48)32-13-1-2-14-33(32)34-15-3-7-19-38(34)47-41-22-10-6-18-37(41)44-31(28-46)12-11-23-42(44)47/h1-5,8-17,20-26H,6-7,18-19H2
InChIKeyFXNHEOUKURBZIK-UHFFFAOYSA-N
MW614.75 g/mol
LogP10.83
Rot. Bonds4

About 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile

9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile (PubChem CID 155086115) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile.

Molecular Properties

Compound Name9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile
PubChem CID155086115
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2C2=C(n3c4c(c5c(C#N)cccc53)CCC=C4)CCC=C2)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H30N4/c45-27-30-25-24-29(26-43(30)48-39-20-8-4-16-35(39)36-17-5-9-21-40(36)48)32-13-1-2-14-33(32)34-15-3-7-19-38(34)47-41-22-10-6-18-37(41)44-31(28-46)12-11-23-42(44)47/h1-5,8-17,20-26H,6-7,18-19H2
InChIKeyFXNHEOUKURBZIK-UHFFFAOYSA-N
XLogP10.83
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-carbazol-9-ylphenyl)-4-[4-cyano-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 167280385
3-carbazol-9-yl-2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]benzonitrile
CID 155080460
2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118983962
4,6-di(carbazol-9-yl)-2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146580320
4-carbazol-9-yl-5-[2-[3-(6-cyano-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086566
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
4-[4-cyano-3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138736274
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
4-phenyl-9-[2-[2-(5-phenyl-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]carbazole
CID 167285061
9-[2-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]phenyl]carbazole-4-carbonitrile
CID 155080681
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603953
5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 145186417

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile?
The IUPAC name of 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile (CID 155086115) is 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile.
What is the SMILES notation for 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile?
The canonical SMILES for 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile is N#Cc1ccc(-c2ccccc2C2=C(n3c4c(c5c(C#N)cccc53)CCC=C4)CCC=C2)cc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile?
The InChIKey is FXNHEOUKURBZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c45-27-30-25-24-29(26-43(30)48-39-20-8-4-16-35(39)36-17-5-9-21-40(36)48)32-13-1-2-14-33(32)34-15-3-7-19-38(34)47-41-22-10-6-18-37(41)44-31(28-46)12-11-23-42(44)47/h1-5,8-17,20-26H,6-7,18-19H2.
What are the key properties of 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile?
9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile has a molecular weight of 614.75 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]cyclohexa-1,3-dien-1-yl]-5,6-dihydrocarbazole-4-carbonitrile is sourced from PubChem (CID 155086115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).