4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

C46H33N3 — CID 146632178

About 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 146632178) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
• PubChem CID: 146632178
• Molecular Formula: C46H33N3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.27
• IUPAC Name: 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
• SMILES: CC1(C)c2ccc(-c3cccc(-c4cc(-c5ccc(-c6ccccn6)cc5)nc(-c5ccccc5)n4)c3)cc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C46H33N3/c1-46(2)39-24-23-35(28-38(39)44-37-16-7-6-11-30(37)22-25-40(44)46)34-14-10-15-36(27-34)43-29-42(48-45(49-43)33-12-4-3-5-13-33)32-20-18-31(19-21-32)41-17-8-9-26-47-41/h3-29H,1-2H3
• InChIKey: VRLTVXHLTGUXKJ-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-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?

The IUPAC name of 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (CID 146632178) is 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?

The canonical SMILES for 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is CC1(C)c2ccc(-c3cccc(-c4cc(-c5ccc(-c6ccccn6)cc5)nc(-c5ccccc5)n4)c3)cc2-c2c1ccc1ccccc21.

What is the InChIKey of 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?

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

What are the key properties of 4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?

4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-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-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 146632178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).