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

C56H38N4 — CID 129225677

IUPAC3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C56H38N4/c1-56(2)49-22-11-9-20-45(49)47-32-48-46-21-10-12-23-53(46)60(54(48)33-50(47)56)44-30-42(41-19-13-14-36(28-41)35-57)29-43(31-44)52-34-51(58-55(59-52)40-17-7-4-8-18-40)39-26-24-38(25-27-39)37-15-5-3-6-16-37/h3-34H,1-2H3
InChIKeyKSZUWESJYBQNOP-UHFFFAOYSA-N
MW766.95 g/mol
LogP14.09
Rot. Bonds6

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

3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 129225677) has the molecular formula C56H38N4 and a molecular weight of 766.95 g/mol. Its IUPAC name is 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
PubChem CID129225677
Molecular FormulaC56H38N4
Molecular Weight766.95 g/mol
Exact Mass766.31
IUPAC Name3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C56H38N4/c1-56(2)49-22-11-9-20-45(49)47-32-48-46-21-10-12-23-53(46)60(54(48)33-50(47)56)44-30-42(41-19-13-14-36(28-41)35-57)29-43(31-44)52-34-51(58-55(59-52)40-17-7-4-8-18-40)39-26-24-38(25-27-39)37-15-5-3-6-16-37/h3-34H,1-2H3
InChIKeyKSZUWESJYBQNOP-UHFFFAOYSA-N
XLogP14.09
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
CID 140922348
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153
3-[3-(7,7-dimethyl-3-phenylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922439
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
9-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]carbazole
CID 67678590
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-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile
CID 140922424
5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile
CID 140922574
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
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
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole;3-[2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]-9-phenylcarbazole;9-[3-[6-(9,9-dimethylfluoren-2-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-5-(4-phenylphenyl)phenyl]carbazole
CID 159446739

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile (CID 129225677) is 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)c3cc21.
What is the InChIKey of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is KSZUWESJYBQNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4/c1-56(2)49-22-11-9-20-45(49)47-32-48-46-21-10-12-23-53(46)60(54(48)33-50(47)56)44-30-42(41-19-13-14-36(28-41)35-57)29-43(31-44)52-34-51(58-55(59-52)40-17-7-4-8-18-40)39-26-24-38(25-27-39)37-15-5-3-6-16-37/h3-34H,1-2H3.
What are the key properties of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile?
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 766.95 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 129225677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).