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

C49H33N3 — CID 140922496

IUPAC4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5)cc(-c5cc(-c6ccccc6)nc6ccccc56)c4)c3cc21
InChIInChI=1S/C49H33N3/c1-49(2)43-17-9-6-14-37(43)41-27-42-39-16-8-11-19-47(39)52(48(42)29-44(41)49)36-25-34(32-22-20-31(30-50)21-23-32)24-35(26-36)40-28-46(33-12-4-3-5-13-33)51-45-18-10-7-15-38(40)45/h3-29H,1-2H3
InChIKeyQLJXNRKSZNMVQC-UHFFFAOYSA-N
MW663.82 g/mol
LogP12.51
Rot. Bonds4

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

4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile (PubChem CID 140922496) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
PubChem CID140922496
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC Name4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5)cc(-c5cc(-c6ccccc6)nc6ccccc56)c4)c3cc21
InChIInChI=1S/C49H33N3/c1-49(2)43-17-9-6-14-37(43)41-27-42-39-16-8-11-19-47(39)52(48(42)29-44(41)49)36-25-34(32-22-20-31(30-50)21-23-32)24-35(26-36)40-28-46(33-12-4-3-5-13-33)51-45-18-10-7-15-38(40)45/h3-29H,1-2H3
InChIKeyQLJXNRKSZNMVQC-UHFFFAOYSA-N
XLogP12.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 512.51
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-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922408
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
CID 140922348
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
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
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-dimethyl-3-phenylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922439
5-(3,5-diphenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797662
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;iodomethane
CID 158767390

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile (CID 140922496) is 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5)cc(-c5cc(-c6ccccc6)nc6ccccc56)c4)c3cc21.
What is the InChIKey of 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile?
The InChIKey is QLJXNRKSZNMVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-49(2)43-17-9-6-14-37(43)41-27-42-39-16-8-11-19-47(39)52(48(42)29-44(41)49)36-25-34(32-22-20-31(30-50)21-23-32)24-35(26-36)40-28-46(33-12-4-3-5-13-33)51-45-18-10-7-15-38(40)45/h3-29H,1-2H3.
What are the key properties of 4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile?
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile has a molecular weight of 663.82 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-phenylquinolin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 140922496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).