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

C51H36N2 — CID 176794028

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

2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 176794028) 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)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 176794028
• 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)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cccc21
• InChI: InChI=1S/C51H36N2/c1-51(2)44-23-13-22-41(49(44)43-30-38-19-9-10-20-39(38)31-45(43)51)42-29-28-33-14-11-12-21-40(33)48(42)36-24-26-37(27-25-36)50-52-46(34-15-5-3-6-16-34)32-47(53-50)35-17-7-4-8-18-35/h3-32H,1-2H3
• InChIKey: DEEMZFGGLUYKLJ-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)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine (CID 176794028) is 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine.

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

The canonical SMILES for 2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cccc21.

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

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

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

2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-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)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 176794028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).