2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile

C49H33N3 — CID 129225653

IUPAC2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cc(-c2cc(-c3ccccc3)c3ccccc3n2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C49H33N3/c1-49(2)43-21-11-8-18-37(43)41-29-48-42(27-44(41)49)39-20-10-13-23-47(39)52(48)35-25-33(36-17-7-6-16-32(36)30-50)24-34(26-35)46-28-40(31-14-4-3-5-15-31)38-19-9-12-22-45(38)51-46/h3-29H,1-2H3
InChIKeyQNGNYKJWBIZPHX-UHFFFAOYSA-N
MW663.82 g/mol
LogP12.51
Rot. Bonds4

About 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile

2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile (PubChem CID 129225653) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
PubChem CID129225653
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC Name2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cc(-c2cc(-c3ccccc3)c3ccccc3n2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C49H33N3/c1-49(2)43-21-11-8-18-37(43)41-29-48-42(27-44(41)49)39-20-10-13-23-47(39)52(48)35-25-33(36-17-7-6-16-32(36)30-50)24-34(26-35)46-28-40(31-14-4-3-5-15-31)38-19-9-12-22-45(38)51-46/h3-29H,1-2H3
InChIKeyQNGNYKJWBIZPHX-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

2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
CID 129225661
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
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-(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
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-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile
CID 140922135
11,11-dimethyl-5-[4-(4-phenylphenyl)quinolin-2-yl]indeno[1,2-b]carbazole
CID 90076019
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
CID 129225677
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
9-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]carbazole
CID 67678590
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318

Frequently Asked Questions

What is the IUPAC name of 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile (CID 129225653) is 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cc(-c2cc(-c3ccccc3)c3ccccc3n2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile?
The InChIKey is QNGNYKJWBIZPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-49(2)43-21-11-8-18-37(43)41-29-48-42(27-44(41)49)39-20-10-13-23-47(39)52(48)35-25-33(36-17-7-6-16-32(36)30-50)24-34(26-35)46-28-40(31-14-4-3-5-15-31)38-19-9-12-22-45(38)51-46/h3-29H,1-2H3.
What are the key properties of 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile?
2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-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 2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 129225653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).