4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile

C50H34N4 — CID 140922153

IUPAC4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C50H34N4/c1-50(2)43-19-11-9-17-39(43)41-28-42-40-18-10-12-20-47(40)54(48(42)29-44(41)50)38-26-36(33-23-21-32(31-51)22-24-33)25-37(27-38)46-30-45(34-13-5-3-6-14-34)52-49(53-46)35-15-7-4-8-16-35/h3-30H,1-2H3
InChIKeyJWVCIYDJFQWKCQ-UHFFFAOYSA-N
MW690.85 g/mol
LogP12.42
Rot. Bonds5

About 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile

4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 140922153) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
PubChem CID140922153
Molecular FormulaC50H34N4
Molecular Weight690.85 g/mol
Exact Mass690.28
IUPAC Name4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C50H34N4/c1-50(2)43-19-11-9-17-39(43)41-28-42-40-18-10-12-20-47(40)54(48(42)29-44(41)50)38-26-36(33-23-21-32(31-51)22-24-33)25-37(27-38)46-30-45(34-13-5-3-6-14-34)52-49(53-46)35-15-7-4-8-16-35/h3-30H,1-2H3
InChIKeyJWVCIYDJFQWKCQ-UHFFFAOYSA-N
XLogP12.42
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
CID 129225677
4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922408
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
CID 140922496
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
CID 140922348
9-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]carbazole
CID 67678590
3-[3-(7,7-dimethyl-3-phenylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922439
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-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile
CID 140922135
5-[3-carbazol-9-yl-5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 146535003
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
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-(3-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 162229599
4-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 161273644

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (CID 140922153) is 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21.
What is the InChIKey of 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The InChIKey is JWVCIYDJFQWKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-50(2)43-19-11-9-17-39(43)41-28-42-40-18-10-12-20-47(40)54(48(42)29-44(41)50)38-26-36(33-23-21-32(31-51)22-24-33)25-37(27-38)46-30-45(34-13-5-3-6-14-34)52-49(53-46)35-15-7-4-8-16-35/h3-30H,1-2H3.
What are the key properties of 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 690.85 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 140922153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).