4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile

C45H29N5 — CID 167280665

IUPAC4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1c(n2-c2ccc(-c3cccc(-c4ccc(C#N)c(C#N)c4-n4c5c(c6ccccc64)CCC=C5)c3)cc2)CCC=C1
InChIInChI=1S/C45H29N5/c46-26-29-16-23-44-39(24-29)38-12-3-4-13-41(38)49(44)34-20-17-30(18-21-34)31-8-7-9-32(25-31)35-22-19-33(27-47)40(28-48)45(35)50-42-14-5-1-10-36(42)37-11-2-6-15-43(37)50/h1,3,5-10,12,14-25H,2,4,11,13H2
InChIKeyOGCXCFKWQWOIPG-UHFFFAOYSA-N
MW639.76 g/mol
LogP10.44
Rot. Bonds4

About 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile

4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile (PubChem CID 167280665) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
PubChem CID167280665
Molecular FormulaC45H29N5
Molecular Weight639.76 g/mol
Exact Mass639.24
IUPAC Name4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1c(n2-c2ccc(-c3cccc(-c4ccc(C#N)c(C#N)c4-n4c5c(c6ccccc64)CCC=C5)c3)cc2)CCC=C1
InChIInChI=1S/C45H29N5/c46-26-29-16-23-44-39(24-29)38-12-3-4-13-41(38)49(44)34-20-17-30(18-21-34)31-8-7-9-32(25-31)35-22-19-33(27-47)40(28-48)45(35)50-42-14-5-1-10-36(42)37-11-2-6-15-43(37)50/h1,3,5-10,12,14-25H,2,4,11,13H2
InChIKeyOGCXCFKWQWOIPG-UHFFFAOYSA-N
XLogP10.44
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280735
3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile
CID 163484812
3-(2-carbazol-9-ylphenyl)-4-[4-cyano-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 167280385
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
3-[3-(4-carbazol-9-ylphenyl)phenyl]-4-(3-cyanocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 155081553
4-carbazol-9-yl-5-[2-[3-(6-cyano-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086566
2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118983962
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
2-(2-carbazol-9-ylphenyl)-5-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163584925
3-(3-cyanocarbazol-9-yl)-4-(3-triphenylsilylphenyl)benzene-1,2-dicarbonitrile
CID 153318472
3,5-bis(3,4-dihydrocarbazol-9-yl)benzonitrile
CID 174292944
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile (CID 167280665) is 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc2c(c1)c1c(n2-c2ccc(-c3cccc(-c4ccc(C#N)c(C#N)c4-n4c5c(c6ccccc64)CCC=C5)c3)cc2)CCC=C1.
What is the InChIKey of 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile?
The InChIKey is OGCXCFKWQWOIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c46-26-29-16-23-44-39(24-29)38-12-3-4-13-41(38)49(44)34-20-17-30(18-21-34)31-8-7-9-32(25-31)35-22-19-33(27-47)40(28-48)45(35)50-42-14-5-1-10-36(42)37-11-2-6-15-43(37)50/h1,3,5-10,12,14-25H,2,4,11,13H2.
What are the key properties of 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile?
4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile has a molecular weight of 639.76 g/mol, XLogP of 10.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 167280665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).