9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile

C45H30N4 — CID 167280131

IUPAC9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile
SMILESN#CC1=Cc2c(c3ccccc3n2-c2ccccc2-c2cccc(-c3cc(C#N)cc(-n4c5c(c6ccccc64)C=CC=CC5)c3)c2)CC1
InChIInChI=1S/C45H30N4/c46-28-30-21-22-40-39-16-6-9-20-44(39)49(45(40)25-30)41-18-7-4-13-36(41)33-12-10-11-32(26-33)34-23-31(29-47)24-35(27-34)48-42-17-3-1-2-14-37(42)38-15-5-8-19-43(38)48/h1-16,18-20,23-27H,17,21-22H2
InChIKeyRXGYVDXKCTWUCV-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.76
Rot. Bonds4

About 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile

9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile (PubChem CID 167280131) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile
PubChem CID167280131
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile
SMILESN#CC1=Cc2c(c3ccccc3n2-c2ccccc2-c2cccc(-c3cc(C#N)cc(-n4c5c(c6ccccc64)C=CC=CC5)c3)c2)CC1
InChIInChI=1S/C45H30N4/c46-28-30-21-22-40-39-16-6-9-20-44(39)49(45(40)25-30)41-18-7-4-13-36(41)33-12-10-11-32(26-33)34-23-31(29-47)24-35(27-34)48-42-17-3-1-2-14-37(42)38-15-5-8-19-43(38)48/h1-16,18-20,23-27H,17,21-22H2
InChIKeyRXGYVDXKCTWUCV-UHFFFAOYSA-N
XLogP10.76
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile
CID 155081790
2-(2-carbazol-9-ylphenyl)-5-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163584925
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
3-carbazol-9-yl-5-[3-[3-(3-cyanophenyl)phenyl]phenyl]benzonitrile
CID 126761593
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604028
9-[2-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]phenyl]-3,4,7,8-tetrahydrocarbazole-2-carbonitrile
CID 167280339
5-phenyl-2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b]indole
CID 123942675
4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280735
3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603562
2-(3-carbazol-9-yl-5-cyanophenyl)-4-(2-carbazol-9-ylphenyl)benzonitrile
CID 155081382
9-[2-[2-(3-carbazol-9-yl-5-cyanophenyl)-6-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079979
5-[2-cyano-5-[2-[2-(2-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]-8H-cyclohepta[b]indole-9-carbonitrile
CID 155086606

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile?
The IUPAC name of 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile (CID 167280131) is 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile.
What is the SMILES notation for 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile?
The canonical SMILES for 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile is N#CC1=Cc2c(c3ccccc3n2-c2ccccc2-c2cccc(-c3cc(C#N)cc(-n4c5c(c6ccccc64)C=CC=CC5)c3)c2)CC1.
What is the InChIKey of 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile?
The InChIKey is RXGYVDXKCTWUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c46-28-30-21-22-40-39-16-6-9-20-44(39)49(45(40)25-30)41-18-7-4-13-36(41)33-12-10-11-32(26-33)34-23-31(29-47)24-35(27-34)48-42-17-3-1-2-14-37(42)38-15-5-8-19-43(38)48/h1-16,18-20,23-27H,17,21-22H2.
What are the key properties of 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile?
9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile has a molecular weight of 626.76 g/mol, XLogP of 10.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-[3-cyano-5-(6H-cyclohepta[b]indol-5-yl)phenyl]phenyl]phenyl]-3,4-dihydrocarbazole-2-carbonitrile is sourced from PubChem (CID 167280131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).