9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile

C44H28N4 — CID 155085668

IUPAC9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3n(-c3ccc(C4=CC(C#N)CC=C4c4ccccc4-n4c5ccccc5c5ccccc54)cc3)c2c1
InChIInChI=1S/C44H28N4/c45-27-29-17-23-33(34-9-1-6-14-41(34)48-42-15-7-3-10-35(42)36-11-4-8-16-43(36)48)39(25-29)31-19-21-32(22-20-31)47-40-13-5-2-12-37(40)38-24-18-30(28-46)26-44(38)47/h1-16,18-26,29H,17H2
InChIKeyVAVCNCVBFWXNLF-UHFFFAOYSA-N
MW612.74 g/mol
LogP10.76
Rot. Bonds4

About 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile

9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile (PubChem CID 155085668) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile
PubChem CID155085668
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3n(-c3ccc(C4=CC(C#N)CC=C4c4ccccc4-n4c5ccccc5c5ccccc54)cc3)c2c1
InChIInChI=1S/C44H28N4/c45-27-29-17-23-33(34-9-1-6-14-41(34)48-42-15-7-3-10-35(42)36-11-4-8-16-43(36)48)39(25-29)31-19-21-32(22-20-31)47-40-13-5-2-12-37(40)38-24-18-30(28-46)26-44(38)47/h1-16,18-26,29H,17H2
InChIKeyVAVCNCVBFWXNLF-UHFFFAOYSA-N
XLogP10.76
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-[5-cyano-2-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081532
9-[4-[3-cyano-5-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081565
9-[5-[2-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 154958901
9-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole-2-carbonitrile
CID 167403949
9-[2-[3-cyano-4-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080885
9-[4-[4-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081041
9-[3-[4-(2-carbazol-9-ylphenyl)phenyl]-5-cyanophenyl]carbazole-2-carbonitrile
CID 155080823
9-[2-[2-cyano-5-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080988
9-[4-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080950
9-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
9-[4-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 147841230

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile (CID 155085668) is 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile is N#Cc1ccc2c3ccccc3n(-c3ccc(C4=CC(C#N)CC=C4c4ccccc4-n4c5ccccc5c5ccccc54)cc3)c2c1.
What is the InChIKey of 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile?
The InChIKey is VAVCNCVBFWXNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c45-27-29-17-23-33(34-9-1-6-14-41(34)48-42-15-7-3-10-35(42)36-11-4-8-16-43(36)48)39(25-29)31-19-21-32(22-20-31)47-40-13-5-2-12-37(40)38-24-18-30(28-46)26-44(38)47/h1-16,18-26,29H,17H2.
What are the key properties of 9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile?
9-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile has a molecular weight of 612.74 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-[4-[6-(2-carbazol-9-ylphenyl)-3-cyanocyclohexa-1,5-dien-1-yl]phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 155085668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).