4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine

C59H42N2 — CID 176795039

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

4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine (PubChem CID 176795039) has the molecular formula C59H42N2 and a molecular weight of 779.00 g/mol. Its IUPAC name is 4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
• PubChem CID: 176795039
• Molecular Formula: C59H42N2
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.33
• IUPAC Name: 4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C59H42N2/c1-59(2)53-31-17-30-51(57(53)52-36-43-22-9-10-23-44(43)37-54(52)59)48-27-13-12-25-46(48)47-26-14-16-29-50(47)56-38-55(60-58(61-56)42-20-7-4-8-21-42)49-28-15-11-24-45(49)41-34-32-40(33-35-41)39-18-5-3-6-19-39/h3-38H,1-2H3
• InChIKey: WXIZEZFEHNFESD-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine (CID 176795039) is 4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine.

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

The canonical SMILES for 4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cccc21.

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

The InChIKey is WXIZEZFEHNFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2/c1-59(2)53-31-17-30-51(57(53)52-36-43-22-9-10-23-44(43)37-54(52)59)48-27-13-12-25-46(48)47-26-14-16-29-50(47)56-38-55(60-58(61-56)42-20-7-4-8-21-42)49-28-15-11-24-45(49)41-34-32-40(33-35-41)39-18-5-3-6-19-39/h3-38H,1-2H3.

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

4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine has a molecular weight of 779.00 g/mol, XLogP of 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 176795039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).