4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C51H36N2 — CID 176795210

About 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 176795210) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 176795210
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C51H36N2/c1-51(2)44-23-13-22-41(48(44)43-30-38-19-9-10-20-39(38)31-45(43)51)42-29-28-35-16-11-12-21-40(35)49(42)47-32-46(52-50(53-47)37-17-7-4-8-18-37)36-26-24-34(25-27-36)33-14-5-3-6-15-33/h3-32H,1-2H3
• InChIKey: IXKFOLUXXPJJFD-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 176795210) is 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cccc21.

What is the InChIKey of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is IXKFOLUXXPJJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-51(2)44-23-13-22-41(48(44)43-30-38-19-9-10-20-39(38)31-45(43)51)42-29-28-35-16-11-12-21-40(35)49(42)47-32-46(52-50(53-47)37-17-7-4-8-18-37)36-26-24-34(25-27-36)33-14-5-3-6-15-33/h3-32H,1-2H3.

What are the key properties of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 676.86 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 176795210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).