4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile

C63H48N6 — CID 154950306

IUPAC4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile
SMILESCC1C=C2C(=CC1N(c1ccc(C#N)cc1)c1ccc(-c3ccc(N(c4ccc(C#N)cc4)c4ccc5c(c4)c4ccccc4n5C4=CC=CCC4)cc3)cc1)C1C=CC=CC1N2c1ccccc1
InChIInChI=1S/C63H48N6/c1-43-38-63-58(56-17-9-11-19-60(56)69(63)49-14-6-3-7-15-49)40-62(43)67(52-30-22-45(42-65)23-31-52)53-34-26-47(27-35-53)46-24-32-51(33-25-46)66(50-28-20-44(41-64)21-29-50)54-36-37-61-57(39-54)55-16-8-10-18-59(55)68(61)48-12-4-2-5-13-48/h2-4,6-12,14-40,43,56,60,62H,5,13H2,1H3
InChIKeyHVDGLJHPQFWZKO-UHFFFAOYSA-N
MW889.12 g/mol
LogP15.46
Rot. Bonds9

About 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile

4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile (PubChem CID 154950306) has the molecular formula C63H48N6 and a molecular weight of 889.12 g/mol. Its IUPAC name is 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile
PubChem CID154950306
Molecular FormulaC63H48N6
Molecular Weight889.12 g/mol
Exact Mass888.39
IUPAC Name4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile
SMILESCC1C=C2C(=CC1N(c1ccc(C#N)cc1)c1ccc(-c3ccc(N(c4ccc(C#N)cc4)c4ccc5c(c4)c4ccccc4n5C4=CC=CCC4)cc3)cc1)C1C=CC=CC1N2c1ccccc1
InChIInChI=1S/C63H48N6/c1-43-38-63-58(56-17-9-11-19-60(56)69(63)49-14-6-3-7-15-49)40-62(43)67(52-30-22-45(42-65)23-31-52)53-34-26-47(27-35-53)46-24-32-51(33-25-46)66(50-28-20-44(41-64)21-29-50)54-36-37-61-57(39-54)55-16-8-10-18-59(55)68(61)48-12-4-2-5-13-48/h2-4,6-12,14-40,43,56,60,62H,5,13H2,1H3
InChIKeyHVDGLJHPQFWZKO-UHFFFAOYSA-N
XLogP15.46
TPSA62.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile with MolForge

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
N-cyclohexa-1,3-dien-1-yl-9-phenyl-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 71016335
4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile
CID 118617754
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbazol-3-amine
CID 89163979
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-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 90336200
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 146658906
4-[4-[N-dibenzofuran-3-yl-4-(9-phenylcarbazol-3-yl)anilino]phenyl]benzonitrile
CID 118314835
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
1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 89059839
9-cyclohexa-1,3-dien-1-yl-N-(6-methyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-[2-[2-[(3-methyl-4-phenylcyclohexa-1,5-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]phenyl]carbazol-3-amine
CID 155010222

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile?
The IUPAC name of 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile (CID 154950306) is 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile is CC1C=C2C(=CC1N(c1ccc(C#N)cc1)c1ccc(-c3ccc(N(c4ccc(C#N)cc4)c4ccc5c(c4)c4ccccc4n5C4=CC=CCC4)cc3)cc1)C1C=CC=CC1N2c1ccccc1.
What is the InChIKey of 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile?
The InChIKey is HVDGLJHPQFWZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48N6/c1-43-38-63-58(56-17-9-11-19-60(56)69(63)49-14-6-3-7-15-49)40-62(43)67(52-30-22-45(42-65)23-31-52)53-34-26-47(27-35-53)46-24-32-51(33-25-46)66(50-28-20-44(41-64)21-29-50)54-36-37-61-57(39-54)55-16-8-10-18-59(55)68(61)48-12-4-2-5-13-48/h2-4,6-12,14-40,43,56,60,62H,5,13H2,1H3.
What are the key properties of 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile?
4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile has a molecular weight of 889.12 g/mol, XLogP of 15.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile is sourced from PubChem (CID 154950306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).