4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile

C51H35N3 — CID 140922408

IUPAC4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cc(-c2ccc(C#N)cc2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C51H35N3/c1-51(2)45-19-11-9-17-41(45)43-31-50-44(30-46(43)51)42-18-10-12-20-49(42)54(50)40-26-37(35-23-21-33(32-52)22-24-35)25-39(27-40)48-29-38(34-13-5-3-6-14-34)28-47(53-48)36-15-7-4-8-16-36/h3-31H,1-2H3
InChIKeyNPDXNAHDQVRTFM-UHFFFAOYSA-N
MW689.86 g/mol
LogP13.02
Rot. Bonds5

About 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile

4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile (PubChem CID 140922408) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
PubChem CID140922408
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC Name4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cc(-c2ccc(C#N)cc2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C51H35N3/c1-51(2)45-19-11-9-17-41(45)43-31-50-44(30-46(43)51)42-18-10-12-20-49(42)54(50)40-26-37(35-23-21-33(32-52)22-24-35)25-39(27-40)48-29-38(34-13-5-3-6-14-34)28-47(53-48)36-15-7-4-8-16-36/h3-31H,1-2H3
InChIKeyNPDXNAHDQVRTFM-UHFFFAOYSA-N
XLogP13.02
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
CID 140922496
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile
CID 140922135
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
CID 129225677
5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile
CID 140922574
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
CID 140922348
5-[4-(3,5-diphenylphenyl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 158211170
9-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]carbazole
CID 67678590
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318
4-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile;4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile;4-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
CID 157394958
2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
CID 129225653
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile
CID 140922424

Frequently Asked Questions

What is the IUPAC name of 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile (CID 140922408) is 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cc(-c2ccc(C#N)cc2)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile?
The InChIKey is NPDXNAHDQVRTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3/c1-51(2)45-19-11-9-17-41(45)43-31-50-44(30-46(43)51)42-18-10-12-20-49(42)54(50)40-26-37(35-23-21-33(32-52)22-24-35)25-39(27-40)48-29-38(34-13-5-3-6-14-34)28-47(53-48)36-15-7-4-8-16-36/h3-31H,1-2H3.
What are the key properties of 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile?
4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile has a molecular weight of 689.86 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile is sourced from PubChem (CID 140922408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).