4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile

C45H27N5 — CID 167280735

IUPAC4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-c3cc(C#N)c(C#N)cc3-n3c4c(c5ccccc53)CCC=C4)c2)c1
InChIInChI=1S/C45H27N5/c46-26-29-19-20-44-40(21-29)38-15-3-4-16-41(38)49(44)35-12-8-10-31(23-35)30-9-7-11-32(22-30)39-24-33(27-47)34(28-48)25-45(39)50-42-17-5-1-13-36(42)37-14-2-6-18-43(37)50/h1,3-13,15-25H,2,14H2
InChIKeyPCUSJWHWMWDTAQ-UHFFFAOYSA-N
MW637.75 g/mol
LogP10.64
Rot. Bonds4

About 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile

4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile (PubChem CID 167280735) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
PubChem CID167280735
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-c3cc(C#N)c(C#N)cc3-n3c4c(c5ccccc53)CCC=C4)c2)c1
InChIInChI=1S/C45H27N5/c46-26-29-19-20-44-40(21-29)38-15-3-4-16-41(38)49(44)35-12-8-10-31(23-35)30-9-7-11-32(22-30)39-24-33(27-47)34(28-48)25-45(39)50-42-17-5-1-13-36(42)37-14-2-6-18-43(37)50/h1,3-13,15-25H,2,14H2
InChIKeyPCUSJWHWMWDTAQ-UHFFFAOYSA-N
XLogP10.64
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-carbazol-9-yl-5-[2-[3-(6-cyano-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086566
3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile
CID 163484812
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163851325
3-(2-carbazol-9-ylphenyl)-4-[4-cyano-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 167280385
9-[4-cyano-2-[3-[3-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603860
4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280665
3-[8-(3-carbazol-9-ylphenyl)-6-(3,4-dihydrocarbazol-9-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 163750237
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile (CID 167280735) is 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-c3cc(C#N)c(C#N)cc3-n3c4c(c5ccccc53)CCC=C4)c2)c1.
What is the InChIKey of 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile?
The InChIKey is PCUSJWHWMWDTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-26-29-19-20-44-40(21-29)38-15-3-4-16-41(38)49(44)35-12-8-10-31(23-35)30-9-7-11-32(22-30)39-24-33(27-47)34(28-48)25-45(39)50-42-17-5-1-13-36(42)37-14-2-6-18-43(37)50/h1,3-13,15-25H,2,14H2.
What are the key properties of 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile?
4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 167280735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).