4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine

C57H38N2 — CID 176794659

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine (PubChem CID 176794659) has the molecular formula C57H38N2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine
• PubChem CID: 176794659
• Molecular Formula: C57H38N2
• Molecular Weight: 750.95 g/mol
• Exact Mass: 750.30
• IUPAC Name: 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc5c4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C57H38N2/c1-57(2)51-22-12-21-48(55(51)50-32-36-15-6-7-16-37(36)33-52(50)57)54-34-53(58-56(59-54)35-13-4-3-5-14-35)42-26-25-38-29-39(23-24-40(38)30-42)41-27-28-47-45-19-9-8-17-43(45)44-18-10-11-20-46(44)49(47)31-41/h3-34H,1-2H3
• InChIKey: DKXFEEJNCFZZKE-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.95
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine?

The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine (CID 176794659) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine.

What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine?

The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc5c4)nc(-c4ccccc4)n3)cccc21.

What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine?

The InChIKey is DKXFEEJNCFZZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2/c1-57(2)51-22-12-21-48(55(51)50-32-36-15-6-7-16-37(36)33-52(50)57)54-34-53(58-56(59-54)35-13-4-3-5-14-35)42-26-25-38-29-39(23-24-40(38)30-42)41-27-28-47-45-19-9-8-17-43(45)44-18-10-11-20-46(44)49(47)31-41/h3-34H,1-2H3.

What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine?

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine has a molecular weight of 750.95 g/mol, XLogP of 15.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 176794659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).