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

C46H33N3 — CID 176794049

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

4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 176794049) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 176794049
• Molecular Formula: C46H33N3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.27
• IUPAC Name: 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5cccnc5)c4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C46H33N3/c1-46(2)40-23-11-22-38(44(40)39-26-32-15-6-7-16-33(32)27-41(39)46)36-20-8-9-21-37(36)43-28-42(48-45(49-43)30-13-4-3-5-14-30)34-18-10-17-31(25-34)35-19-12-24-47-29-35/h3-29H,1-2H3
• InChIKey: XFFUPBZQRYYALG-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 176794049) is 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

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

The canonical SMILES for 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5cccnc5)c4)nc(-c4ccccc4)n3)cccc21.

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

The InChIKey is XFFUPBZQRYYALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3/c1-46(2)40-23-11-22-38(44(40)39-26-32-15-6-7-16-33(32)27-41(39)46)36-20-8-9-21-37(36)43-28-42(48-45(49-43)30-13-4-3-5-14-30)34-18-10-17-31(25-34)35-19-12-24-47-29-35/h3-29H,1-2H3.

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

4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 627.79 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 176794049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).