3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile

C55H40N4 — CID 121343813

About 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile

3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile (PubChem CID 121343813) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile
• PubChem CID: 121343813
• Molecular Formula: C55H40N4
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.33
• IUPAC Name: 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile
• SMILES: CC1(C2=CC(c3cccc(C#N)c3)=NC(c3cccc(-n4c5ccccc5c5cc6c(cc54)-c4ccccc4C6(c4ccccc4)c4ccccc4)c3)N2)C=CC=CC1
• InChI: InChI=1S/C55H40N4/c1-54(29-13-4-14-30-54)52-35-49(38-18-15-17-37(31-38)36-56)57-53(58-52)39-19-16-24-42(32-39)59-50-28-12-10-26-44(50)46-33-48-45(34-51(46)59)43-25-9-11-27-47(43)55(48,40-20-5-2-6-21-40)41-22-7-3-8-23-41/h2-29,31-35,53,58H,30H2,1H3
• InChIKey: BFWUZLXPTWUUDK-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 53.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile (CID 121343813) is 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile is CC1(C2=CC(c3cccc(C#N)c3)=NC(c3cccc(-n4c5ccccc5c5cc6c(cc54)-c4ccccc4C6(c4ccccc4)c4ccccc4)c3)N2)C=CC=CC1.

What is the InChIKey of 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile?

The InChIKey is BFWUZLXPTWUUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4/c1-54(29-13-4-14-30-54)52-35-49(38-18-15-17-37(31-38)36-56)57-53(58-52)39-19-16-24-42(32-39)59-50-28-12-10-26-44(50)46-33-48-45(34-51(46)59)43-25-9-11-27-47(43)55(48,40-20-5-2-6-21-40)41-22-7-3-8-23-41/h2-29,31-35,53,58H,30H2,1H3.

What are the key properties of 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile?

3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile has a molecular weight of 756.95 g/mol, XLogP of 12.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 121343813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).