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

C63H43N3 — CID 140922574

IUPAC5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc(-c5ccc(-c6ccc(-c7ccccc7)cc6)c(C#N)c5)c4)c3cc21
InChIInChI=1S/C63H43N3/c1-63(2)57-24-14-12-22-53(57)55-38-56-54-23-13-15-25-61(54)66(62(56)39-58(55)63)51-34-47(46-30-31-52(50(32-46)40-64)43-28-26-42(27-29-43)41-16-6-3-7-17-41)33-48(35-51)49-36-59(44-18-8-4-9-19-44)65-60(37-49)45-20-10-5-11-21-45/h3-39H,1-2H3
InChIKeyCGIBZAIGULOERM-UHFFFAOYSA-N
MW842.06 g/mol
LogP16.36
Rot. Bonds7

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

5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile (PubChem CID 140922574) has the molecular formula C63H43N3 and a molecular weight of 842.06 g/mol. Its IUPAC name is 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile
PubChem CID140922574
Molecular FormulaC63H43N3
Molecular Weight842.06 g/mol
Exact Mass841.35
IUPAC Name5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc(-c5ccc(-c6ccc(-c7ccccc7)cc6)c(C#N)c5)c4)c3cc21
InChIInChI=1S/C63H43N3/c1-63(2)57-24-14-12-22-53(57)55-38-56-54-23-13-15-25-61(54)66(62(56)39-58(55)63)51-34-47(46-30-31-52(50(32-46)40-64)43-28-26-42(27-29-43)41-16-6-3-7-17-41)33-48(35-51)49-36-59(44-18-8-4-9-19-44)65-60(37-49)45-20-10-5-11-21-45/h3-39H,1-2H3
InChIKeyCGIBZAIGULOERM-UHFFFAOYSA-N
XLogP16.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.06
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-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
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
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
CID 140922496
3-[3-(7,7-dimethyl-3-phenylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922439
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
5-(3,5-diphenylphenyl)-2-[9-(3,5-diphenylphenyl)carbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 90337279
5-(3,5-diphenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797662
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 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile?
The IUPAC name of 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile (CID 140922574) is 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile.
What is the SMILES notation for 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile?
The canonical SMILES for 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc(-c5ccc(-c6ccc(-c7ccccc7)cc6)c(C#N)c5)c4)c3cc21.
What is the InChIKey of 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile?
The InChIKey is CGIBZAIGULOERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43N3/c1-63(2)57-24-14-12-22-53(57)55-38-56-54-23-13-15-25-61(54)66(62(56)39-58(55)63)51-34-47(46-30-31-52(50(32-46)40-64)43-28-26-42(27-29-43)41-16-6-3-7-17-41)33-48(35-51)49-36-59(44-18-8-4-9-19-44)65-60(37-49)45-20-10-5-11-21-45/h3-39H,1-2H3.
What are the key properties of 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile?
5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile has a molecular weight of 842.06 g/mol, XLogP of 16.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile is sourced from PubChem (CID 140922574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).