4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C50H35N3 — CID 168776871

About 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 168776871) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 168776871
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: CC1(C)c2ccc(-c3ccc(-c4cc(-c5ccc(-c6cccnc6)cc5)nc(-c5ccccc5)n4)c4ccccc34)cc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C50H35N3/c1-50(2)45-27-23-36(29-44(45)43-24-22-33-11-6-7-15-39(33)48(43)50)38-25-26-42(41-17-9-8-16-40(38)41)47-30-46(52-49(53-47)35-12-4-3-5-13-35)34-20-18-32(19-21-34)37-14-10-28-51-31-37/h3-31H,1-2H3
• InChIKey: IRCBDJXAEHXFRW-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 168776871) is 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2ccc(-c3ccc(-c4cc(-c5ccc(-c6cccnc6)cc5)nc(-c5ccccc5)n4)c4ccccc34)cc2-c2ccc3ccccc3c21.

What is the InChIKey of 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is IRCBDJXAEHXFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)45-27-23-36(29-44(45)43-24-22-33-11-6-7-15-39(33)48(43)50)38-25-26-42(41-17-9-8-16-40(38)41)47-30-46(52-49(53-47)35-12-4-3-5-13-35)34-20-18-32(19-21-34)37-14-10-28-51-31-37/h3-31H,1-2H3.

What are the key properties of 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?

4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 677.85 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 168776871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).