3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline

C50H35N3 — CID 176793641

About 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline

3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline (PubChem CID 176793641) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
• PubChem CID: 176793641
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5cnc6ccccc6c5)c4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C50H35N3/c1-50(2)43-24-13-23-41(48(43)42-28-34-16-6-7-17-35(34)29-44(42)50)39-21-9-10-22-40(39)47-30-46(52-49(53-47)32-14-4-3-5-15-32)37-20-12-19-33(26-37)38-27-36-18-8-11-25-45(36)51-31-38/h3-31H,1-2H3
• InChIKey: LVGMBOXPNKOSSZ-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 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?

The IUPAC name of 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline (CID 176793641) is 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline.

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

The canonical SMILES for 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5cnc6ccccc6c5)c4)nc(-c4ccccc4)n3)cccc21.

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

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

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

3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline 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 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 176793641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).