4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile

C69H49N5 — CID 130353387

IUPAC4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)ccc(-c2cc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c2)c1C
InChIInChI=1S/C69H49N5/c1-47-48(2)61(38-37-60(47)50-33-31-49(46-70)32-34-50)51-41-58(73-66-29-17-15-27-62(66)64-44-56(35-39-68(64)73)71(52-19-7-3-8-20-52)53-21-9-4-10-22-53)43-59(42-51)74-67-30-18-16-28-63(67)65-45-57(36-40-69(65)74)72(54-23-11-5-12-24-54)55-25-13-6-14-26-55/h3-45H,1-2H3
InChIKeyZJQKQSBMTGOOBO-UHFFFAOYSA-N
MW948.19 g/mol
LogP18.64
Rot. Bonds10

About 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile

4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile (PubChem CID 130353387) has the molecular formula C69H49N5 and a molecular weight of 948.19 g/mol. Its IUPAC name is 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile
PubChem CID130353387
Molecular FormulaC69H49N5
Molecular Weight948.19 g/mol
Exact Mass947.40
IUPAC Name4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)ccc(-c2cc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c2)c1C
InChIInChI=1S/C69H49N5/c1-47-48(2)61(38-37-60(47)50-33-31-49(46-70)32-34-50)51-41-58(73-66-29-17-15-27-62(66)64-44-56(35-39-68(64)73)71(52-19-7-3-8-20-52)53-21-9-4-10-22-53)43-59(42-51)74-67-30-18-16-28-63(67)65-45-57(36-40-69(65)74)72(54-23-11-5-12-24-54)55-25-13-6-14-26-55/h3-45H,1-2H3
InChIKeyZJQKQSBMTGOOBO-UHFFFAOYSA-N
XLogP18.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.19
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
CID 154990023
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
5-[3-(N-phenylanilino)-5-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418356
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
4-[4-[N-(4-carbazol-9-ylphenyl)-4-(4-phenanthren-9-ylphenyl)anilino]phenyl]benzonitrile
CID 146580569
2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile
CID 122430970
2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734601
4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 122659674
N,N-bis(4-methylphenyl)-9-[3-[3-(N-(4-phenylnaphthalen-1-yl)anilino)carbazol-9-yl]phenyl]carbazol-3-amine
CID 163999771
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile?
The IUPAC name of 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile (CID 130353387) is 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile is Cc1c(-c2ccc(C#N)cc2)ccc(-c2cc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c2)c1C.
What is the InChIKey of 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile?
The InChIKey is ZJQKQSBMTGOOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H49N5/c1-47-48(2)61(38-37-60(47)50-33-31-49(46-70)32-34-50)51-41-58(73-66-29-17-15-27-62(66)64-44-56(35-39-68(64)73)71(52-19-7-3-8-20-52)53-21-9-4-10-22-53)43-59(42-51)74-67-30-18-16-28-63(67)65-45-57(36-40-69(65)74)72(54-23-11-5-12-24-54)55-25-13-6-14-26-55/h3-45H,1-2H3.
What are the key properties of 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile?
4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile has a molecular weight of 948.19 g/mol, XLogP of 18.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]-2,3-dimethylphenyl]benzonitrile is sourced from PubChem (CID 130353387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).