9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile

C46H31N5 — CID 167280172

IUPAC9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile
SMILESCC1C=C(c2ccc(C#N)cc2-n2c3c(c4cc(C#N)ccc42)CCC=C3C#N)C=C(c2cccc(-n3c4ccccc4c4ccccc43)c2)C1
InChIInChI=1S/C46H31N5/c1-29-20-34(32-8-6-10-36(25-32)50-42-14-4-2-11-38(42)39-12-3-5-15-43(39)50)24-35(21-29)37-18-16-31(27-48)23-45(37)51-44-19-17-30(26-47)22-41(44)40-13-7-9-33(28-49)46(40)51/h2-6,8-12,14-19,21-25,29H,7,13,20H2,1H3
InChIKeyCQQIXSJMHPLTHH-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.83
Rot. Bonds4

About 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile

9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile (PubChem CID 167280172) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile.

Molecular Properties

Compound Name9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile
PubChem CID167280172
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile
SMILESCC1C=C(c2ccc(C#N)cc2-n2c3c(c4cc(C#N)ccc42)CCC=C3C#N)C=C(c2cccc(-n3c4ccccc4c4ccccc43)c2)C1
InChIInChI=1S/C46H31N5/c1-29-20-34(32-8-6-10-36(25-32)50-42-14-4-2-11-38(42)39-12-3-5-15-43(39)50)24-35(21-29)37-18-16-31(27-48)23-45(37)51-44-19-17-30(26-47)22-41(44)40-13-7-9-33(28-49)46(40)51/h2-6,8-12,14-19,21-25,29H,7,13,20H2,1H3
InChIKeyCQQIXSJMHPLTHH-UHFFFAOYSA-N
XLogP10.83
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2-[4-(4-carbazol-9-ylphenyl)-3-methylphenyl]phenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile
CID 167280434
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
9-[3-[2-(2-carbazol-9-yl-5-cyanophenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080892
9-[2-[2-(3-carbazol-9-ylphenyl)-4-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155081062
3-carbazol-9-yl-4-[3-(3-carbazol-9-ylphenyl)-4-cyanophenyl]benzonitrile
CID 155079827
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
2-(2-carbazol-9-ylphenyl)-3-[3-(3-cyanocarbazol-9-yl)phenyl]benzene-1,4-dicarbonitrile
CID 155080920
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081672
4-carbazol-9-yl-5-[2-[3-(6-cyano-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086566
4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280735
5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile
CID 167280873

Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile?
The IUPAC name of 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile (CID 167280172) is 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile.
What is the SMILES notation for 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile?
The canonical SMILES for 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile is CC1C=C(c2ccc(C#N)cc2-n2c3c(c4cc(C#N)ccc42)CCC=C3C#N)C=C(c2cccc(-n3c4ccccc4c4ccccc43)c2)C1.
What is the InChIKey of 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile?
The InChIKey is CQQIXSJMHPLTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-29-20-34(32-8-6-10-36(25-32)50-42-14-4-2-11-38(42)39-12-3-5-15-43(39)50)24-35(21-29)37-18-16-31(27-48)23-45(37)51-44-19-17-30(26-47)22-41(44)40-13-7-9-33(28-49)46(40)51/h2-6,8-12,14-19,21-25,29H,7,13,20H2,1H3.
What are the key properties of 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile?
9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile has a molecular weight of 653.79 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[5-(3-carbazol-9-ylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]-5-cyanophenyl]-3,4-dihydrocarbazole-1,6-dicarbonitrile is sourced from PubChem (CID 167280172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).