2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine

C51H36N2 — CID 176793951

About 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine

2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine (PubChem CID 176793951) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine
• PubChem CID: 176793951
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4ccccc34)cccc21
• InChI: InChI=1S/C51H36N2/c1-51(2)45-27-15-26-42(49(45)44-30-35-20-9-10-21-36(35)31-46(44)51)39-24-13-11-22-37(39)41-28-29-43(40-25-14-12-23-38(40)41)50-52-47(33-16-5-3-6-17-33)32-48(53-50)34-18-7-4-8-19-34/h3-32H,1-2H3
• InChIKey: MRROXNDGVXSKPY-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine (CID 176793951) is 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4ccccc34)cccc21.

What is the InChIKey of 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine?

The InChIKey is MRROXNDGVXSKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-51(2)45-27-15-26-42(49(45)44-30-35-20-9-10-21-36(35)31-46(44)51)39-24-13-11-22-37(39)41-28-29-43(40-25-14-12-23-38(40)41)50-52-47(33-16-5-3-6-17-33)32-48(53-50)34-18-7-4-8-19-34/h3-32H,1-2H3.

What are the key properties of 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine?

2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine has a molecular weight of 676.86 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 176793951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).