4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C55H38N2 — CID 176793905

About 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 176793905) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 176793905
• Molecular Formula: C55H38N2
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.30
• IUPAC Name: 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
• InChI: InChI=1S/C55H38N2/c1-55(2)47-27-15-26-45(52(47)46-32-39-20-9-10-21-40(39)33-48(46)55)51-41-22-11-13-24-43(41)53(44-25-14-12-23-42(44)51)50-34-49(56-54(57-50)38-18-7-4-8-19-38)37-30-28-36(29-31-37)35-16-5-3-6-17-35/h3-34H,1-2H3
• InChIKey: AGIJWHPTQZTYHF-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 176793905) is 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c4ccccc34)cccc21.

What is the InChIKey of 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is AGIJWHPTQZTYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)47-27-15-26-45(52(47)46-32-39-20-9-10-21-40(39)33-48(46)55)51-41-22-11-13-24-43(41)53(44-25-14-12-23-42(44)51)50-34-49(56-54(57-50)38-18-7-4-8-19-38)37-30-28-36(29-31-37)35-16-5-3-6-17-35/h3-34H,1-2H3.

What are the key properties of 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 726.92 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 176793905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).