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

C62H42N4 — CID 140922348

IUPAC3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)n5)c4)c3cc21
InChIInChI=1S/C62H42N4/c1-62(2)55-22-11-9-20-51(55)53-36-54-52-21-10-12-23-59(52)66(60(54)37-56(53)62)50-34-48(47-19-13-14-40(32-47)39-63)33-49(35-50)61-64-57(45-28-24-43(25-29-45)41-15-5-3-6-16-41)38-58(65-61)46-30-26-44(27-31-46)42-17-7-4-8-18-42/h3-38H,1-2H3
InChIKeyCPSNNVOZSCHNQZ-UHFFFAOYSA-N
MW843.05 g/mol
LogP15.75
Rot. Bonds7

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

3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 140922348) has the molecular formula C62H42N4 and a molecular weight of 843.05 g/mol. Its IUPAC name is 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
PubChem CID140922348
Molecular FormulaC62H42N4
Molecular Weight843.05 g/mol
Exact Mass842.34
IUPAC Name3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)n5)c4)c3cc21
InChIInChI=1S/C62H42N4/c1-62(2)55-22-11-9-20-51(55)53-36-54-52-21-10-12-23-59(52)66(60(54)37-56(53)62)50-34-48(47-19-13-14-40(32-47)39-63)33-49(35-50)61-64-57(45-28-24-43(25-29-45)41-15-5-3-6-16-41)38-58(65-61)46-30-26-44(27-31-46)42-17-7-4-8-18-42/h3-38H,1-2H3
InChIKeyCPSNNVOZSCHNQZ-UHFFFAOYSA-N
XLogP15.75
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.05
LogP ≤ 515.75
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
3-[3-(7,7-dimethyl-3-phenylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922439
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-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
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-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
CID 140922496
4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922408
9-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]carbazole
CID 67678590
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-[3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 67678526

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile (CID 140922348) is 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)n5)c4)c3cc21.
What is the InChIKey of 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile?
The InChIKey is CPSNNVOZSCHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4/c1-62(2)55-22-11-9-20-51(55)53-36-54-52-21-10-12-23-59(52)66(60(54)37-56(53)62)50-34-48(47-19-13-14-40(32-47)39-63)33-49(35-50)61-64-57(45-28-24-43(25-29-45)41-15-5-3-6-16-41)38-58(65-61)46-30-26-44(27-31-46)42-17-7-4-8-18-42/h3-38H,1-2H3.
What are the key properties of 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile?
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile has a molecular weight of 843.05 g/mol, XLogP of 15.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 140922348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).