4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine

C51H36N2 — CID 176795041

About 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine

4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine (PubChem CID 176795041) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine
• PubChem CID: 176795041
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cccc5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)cc3)cccc21
• InChI: InChI=1S/C51H36N2/c1-51(2)45-22-12-21-42(49(45)44-29-38-17-9-10-18-39(38)31-46(44)51)35-25-23-34(24-26-35)41-20-11-19-33-27-28-40(30-43(33)41)48-32-47(36-13-5-3-6-14-36)52-50(53-48)37-15-7-4-8-16-37/h3-32H,1-2H3
• InChIKey: DCDZPBBRKSVLBD-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 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine (CID 176795041) is 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cccc5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)cc3)cccc21.

What is the InChIKey of 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine?

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

What are the key properties of 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine?

4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-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 4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 176795041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).