4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine

C46H33N3 — CID 146632151

About 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine

4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine (PubChem CID 146632151) 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-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine
• PubChem CID: 146632151
• Molecular Formula: C46H33N3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.27
• IUPAC Name: 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine
• SMILES: CC1(C)c2cccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)nc5)n4)c3)c2-c2c1ccc1ccccc21
• InChI: InChI=1S/C46H33N3/c1-46(2)38-22-12-21-37(44(38)43-36-20-10-9-13-30(36)23-25-39(43)46)33-18-11-19-34(27-33)42-28-41(32-16-7-4-8-17-32)48-45(49-42)35-24-26-40(47-29-35)31-14-5-3-6-15-31/h3-29H,1-2H3
• InChIKey: LNTVWMVJEVDGMZ-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-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine?

The IUPAC name of 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine (CID 146632151) is 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine.

What is the SMILES notation for 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine?

The canonical SMILES for 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine is CC1(C)c2cccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)nc5)n4)c3)c2-c2c1ccc1ccccc21.

What is the InChIKey of 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine?

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

What are the key properties of 4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine?

4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)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-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 146632151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).