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

C49H36N4 — CID 145273233

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

3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile (PubChem CID 145273233) has the molecular formula C49H36N4 and a molecular weight of 680.86 g/mol. Its IUPAC name is 3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile
• PubChem CID: 145273233
• Molecular Formula: C49H36N4
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.29
• IUPAC Name: 3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile
• SMILES: CC1C=C(c2nc(-c3cc(-c4cccc(C#N)c4)cc(-n4c5ccccc5c5ccc6c(c54)C(C)(C)c4ccccc4-6)c3)nc3ccccc23)C=CC1
• InChI: InChI=1S/C49H36N4/c1-30-12-10-15-33(24-30)46-41-18-5-8-20-43(41)51-48(52-46)35-26-34(32-14-11-13-31(25-32)29-50)27-36(28-35)53-44-21-9-6-17-38(44)40-23-22-39-37-16-4-7-19-42(37)49(2,3)45(39)47(40)53/h4-11,13-28,30H,12H2,1-3H3
• InChIKey: CFMRGWLLQGZXHU-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 54.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile (CID 145273233) is 3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile is CC1C=C(c2nc(-c3cc(-c4cccc(C#N)c4)cc(-n4c5ccccc5c5ccc6c(c54)C(C)(C)c4ccccc4-6)c3)nc3ccccc23)C=CC1.

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

The InChIKey is CFMRGWLLQGZXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4/c1-30-12-10-15-33(24-30)46-41-18-5-8-20-43(41)51-48(52-46)35-26-34(32-14-11-13-31(25-32)29-50)27-36(28-35)53-44-21-9-6-17-38(44)40-23-22-39-37-16-4-7-19-42(37)49(2,3)45(39)47(40)53/h4-11,13-28,30H,12H2,1-3H3.

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

3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile has a molecular weight of 680.86 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 145273233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).