4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile

C63H46N6 — CID 170098096

IUPAC4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile
SMILESCc1ccccc1-c1cc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc(N(c4ccc(C#N)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)ccc1NC1C=CC=CC1
InChIInChI=1S/C63H46N6/c1-44-12-8-9-17-57(44)59-40-55(36-38-61(59)66-49-13-4-2-5-14-49)67(51-28-20-45(42-64)21-29-51)53-32-24-47(25-33-53)48-26-34-54(35-27-48)68(52-30-22-46(43-65)23-31-52)56-37-39-63-60(41-56)58-18-10-11-19-62(58)69(63)50-15-6-3-7-16-50/h2-13,15-41,49,66H,14H2,1H3
InChIKeyROHMOQOYPLJTFO-UHFFFAOYSA-N
MW887.10 g/mol
LogP16.41
Rot. Bonds11

About 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile

4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile (PubChem CID 170098096) has the molecular formula C63H46N6 and a molecular weight of 887.10 g/mol. Its IUPAC name is 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile
PubChem CID170098096
Molecular FormulaC63H46N6
Molecular Weight887.10 g/mol
Exact Mass886.38
IUPAC Name4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile
SMILESCc1ccccc1-c1cc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc(N(c4ccc(C#N)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)ccc1NC1C=CC=CC1
InChIInChI=1S/C63H46N6/c1-44-12-8-9-17-57(44)59-40-55(36-38-61(59)66-49-13-4-2-5-14-49)67(51-28-20-45(42-64)21-29-51)53-32-24-47(25-33-53)48-26-34-54(35-27-48)68(52-30-22-46(43-65)23-31-52)56-37-39-63-60(41-56)58-18-10-11-19-62(58)69(63)50-15-6-3-7-16-50/h2-13,15-41,49,66H,14H2,1H3
InChIKeyROHMOQOYPLJTFO-UHFFFAOYSA-N
XLogP16.41
TPSA71.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.10
LogP ≤ 516.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile with MolForge

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 134416567
4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 90336200
4-[3-[N-naphthalen-2-yl-4-(4-triphenylgermylphenyl)anilino]carbazol-9-yl]benzonitrile
CID 140704670
4-[4-[N-dibenzofuran-3-yl-4-(9-phenylcarbazol-3-yl)anilino]phenyl]benzonitrile
CID 118314835
5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418356
4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 123372670
4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 122659674
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile
CID 130353387
9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 58651963
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile?
The IUPAC name of 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile (CID 170098096) is 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile is Cc1ccccc1-c1cc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc(N(c4ccc(C#N)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)ccc1NC1C=CC=CC1.
What is the InChIKey of 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile?
The InChIKey is ROHMOQOYPLJTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46N6/c1-44-12-8-9-17-57(44)59-40-55(36-38-61(59)66-49-13-4-2-5-14-49)67(51-28-20-45(42-64)21-29-51)53-32-24-47(25-33-53)48-26-34-54(35-27-48)68(52-30-22-46(43-65)23-31-52)56-37-39-63-60(41-56)58-18-10-11-19-62(58)69(63)50-15-6-3-7-16-50/h2-13,15-41,49,66H,14H2,1H3.
What are the key properties of 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile?
4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile has a molecular weight of 887.10 g/mol, XLogP of 16.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-cyano-N-(9-phenylcarbazol-3-yl)anilino)phenyl]-N-[4-(cyclohexa-2,4-dien-1-ylamino)-3-(2-methylphenyl)phenyl]anilino]benzonitrile is sourced from PubChem (CID 170098096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).