2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile

C49H33N3 — CID 129225661

About 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile

2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile (PubChem CID 129225661) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
• PubChem CID: 129225661
• Molecular Formula: C49H33N3
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.27
• IUPAC Name: 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cc(-c5cc(-c6ccccc6)c6ccccc6n5)cc(-c5ccccc5C#N)c4)c3c21
• InChI: InChI=1S/C49H33N3/c1-49(2)43-21-11-8-18-37(43)40-24-25-41-39-20-10-13-23-46(39)52(48(41)47(40)49)35-27-33(36-17-7-6-16-32(36)30-50)26-34(28-35)45-29-42(31-14-4-3-5-15-31)38-19-9-12-22-44(38)51-45/h3-29H,1-2H3
• InChIKey: JHJHXBCCNXYIHR-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 41.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile?

The IUPAC name of 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile (CID 129225661) is 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile.

What is the SMILES notation for 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile?

The canonical SMILES for 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cc(-c5cc(-c6ccccc6)c6ccccc6n5)cc(-c5ccccc5C#N)c4)c3c21.

What is the InChIKey of 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile?

The InChIKey is JHJHXBCCNXYIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-49(2)43-21-11-8-18-37(43)40-24-25-41-39-20-10-13-23-46(39)52(48(41)47(40)49)35-27-33(36-17-7-6-16-32(36)30-50)26-34(28-35)45-29-42(31-14-4-3-5-15-31)38-19-9-12-22-44(38)51-45/h3-29H,1-2H3.

What are the key properties of 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile?

2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-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-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 129225661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).