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

C53H36N2 — CID 176794151

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

2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine (PubChem CID 176794151) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine.

Molecular Properties

• Compound Name: 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
• PubChem CID: 176794151
• Molecular Formula: C53H36N2
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.29
• IUPAC Name: 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)cccc21
• InChI: InChI=1S/C53H36N2/c1-53(2)46-27-13-26-43(50(46)45-30-36-17-3-4-18-37(36)31-47(45)53)44-29-28-35-16-7-10-23-40(35)51(44)52-54-48(41-24-11-19-33-14-5-8-21-38(33)41)32-49(55-52)42-25-12-20-34-15-6-9-22-39(34)42/h3-32H,1-2H3
• InChIKey: UDCFWUPXXMMGFJ-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine (CID 176794151) is 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine.

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

The canonical SMILES for 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)cccc21.

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

The InChIKey is UDCFWUPXXMMGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-53(2)46-27-13-26-43(50(46)45-30-36-17-3-4-18-37(36)31-47(45)53)44-29-28-35-16-7-10-23-40(35)51(44)52-54-48(41-24-11-19-33-14-5-8-21-38(33)41)32-49(55-52)42-25-12-20-34-15-6-9-22-39(34)42/h3-32H,1-2H3.

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

2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine has a molecular weight of 700.89 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine is sourced from PubChem (CID 176794151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).