4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C53H36N4 — CID 171421669

About 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 171421669) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 171421669
• Molecular Formula: C53H36N4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.29
• IUPAC Name: 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: [C-]#[N+]c1cccc2cc3c(cc12)-c1ccc(-c2cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c2)cc1C3(C)C
• InChI: InChI=1S/C53H36N4/c1-53(2)47-29-38(23-24-44(47)46-31-45-39(30-48(46)53)16-10-18-49(45)54-3)41-26-42(40-17-11-25-55-33-40)28-43(27-41)51-32-50(56-52(57-51)37-14-8-5-9-15-37)36-21-19-35(20-22-36)34-12-6-4-7-13-34/h4-33H,1-2H3
• InChIKey: ZJFRCGBJKTVYOZ-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 171421669) is 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is [C-]#[N+]c1cccc2cc3c(cc12)-c1ccc(-c2cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c2)cc1C3(C)C.

What is the InChIKey of 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is ZJFRCGBJKTVYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-53(2)47-29-38(23-24-44(47)46-31-45-39(30-48(46)53)16-10-18-49(45)54-3)41-26-42(40-17-11-25-55-33-40)28-43(27-41)51-32-50(56-52(57-51)37-14-8-5-9-15-37)36-21-19-35(20-22-36)34-12-6-4-7-13-34/h4-33H,1-2H3.

What are the key properties of 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 728.90 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 171421669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).