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

C50H35N3 — CID 176794277

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

6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline (PubChem CID 176794277) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
• PubChem CID: 176794277
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccccc5-c5ccc6ncccc6c5)nc(-c5ccccc5)n4)cc3)cccc21
• InChI: InChI=1S/C50H35N3/c1-50(2)43-20-10-19-40(48(43)42-29-35-14-6-7-15-36(35)30-44(42)50)32-21-23-33(24-22-32)46-31-47(53-49(52-46)34-12-4-3-5-13-34)41-18-9-8-17-39(41)37-25-26-45-38(28-37)16-11-27-51-45/h3-31H,1-2H3
• InChIKey: XQNRWSRDSJLMIJ-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 6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?

The IUPAC name of 6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline (CID 176794277) is 6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline.

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

The canonical SMILES for 6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccccc5-c5ccc6ncccc6c5)nc(-c5ccccc5)n4)cc3)cccc21.

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

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

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

6-[2-[6-[4-(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 6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 176794277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).