4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile

C48H35N3 — CID 123756943

IUPAC4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile
SMILESCC1(C)c2cc(C=Cc3ccc(N(c4ccccc4)c4ccc(C#N)cc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C48H35N3/c1-48(2)44-31-34(18-17-33-19-24-38(25-20-33)50(36-11-5-3-6-12-36)39-26-21-35(32-49)22-27-39)23-28-40(44)42-29-30-43-41-15-9-10-16-45(41)51(47(43)46(42)48)37-13-7-4-8-14-37/h3-31H,1-2H3
InChIKeyWWSPKJBVGDHVLM-UHFFFAOYSA-N
MW653.83 g/mol
LogP12.60
Rot. Bonds6

About 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile

4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile (PubChem CID 123756943) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile
PubChem CID123756943
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile
SMILESCC1(C)c2cc(C=Cc3ccc(N(c4ccccc4)c4ccc(C#N)cc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C48H35N3/c1-48(2)44-31-34(18-17-33-19-24-38(25-20-33)50(36-11-5-3-6-12-36)39-26-21-35(32-49)22-27-39)23-28-40(44)42-29-30-43-41-15-9-10-16-45(41)51(47(43)46(42)48)37-13-7-4-8-14-37/h3-31H,1-2H3
InChIKeyWWSPKJBVGDHVLM-UHFFFAOYSA-N
XLogP12.60
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylaniline
CID 123489530
4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenanthren-2-yl]ethenyl]-N,N-diphenylaniline
CID 123947405
4-[2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]ethynyl]-N,N-diphenylaniline
CID 71250126
4-[2-[7-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)dibenzothiophen-3-yl]ethynyl]-N,N-diphenylaniline
CID 71250124
6-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylpyren-1-amine
CID 89403337
N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethynyl]phenyl]-N-phenylquinolin-7-amine
CID 71250103
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
N-[3-[3-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118490399
4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 122659674
4-[2-(12,12-dimethyl-11-pyren-1-ylindeno[2,1-a]carbazol-2-yl)ethynyl]-N,N-diphenylaniline
CID 89403325
4-[[7-[(E)-2-[7-[(E)-2-[7-(4-cyano-N-fluoranthen-3-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-fluoranthen-3-ylamino]benzonitrile
CID 89087768

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile?
The IUPAC name of 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile (CID 123756943) is 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile is CC1(C)c2cc(C=Cc3ccc(N(c4ccccc4)c4ccc(C#N)cc4)cc3)ccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile?
The InChIKey is WWSPKJBVGDHVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-48(2)44-31-34(18-17-33-19-24-38(25-20-33)50(36-11-5-3-6-12-36)39-26-21-35(32-49)22-27-39)23-28-40(44)42-29-30-43-41-15-9-10-16-45(41)51(47(43)46(42)48)37-13-7-4-8-14-37/h3-31H,1-2H3.
What are the key properties of 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile?
4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile has a molecular weight of 653.83 g/mol, XLogP of 12.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[4-[2-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)ethenyl]phenyl]anilino)benzonitrile is sourced from PubChem (CID 123756943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).