4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine

C55H38N2 — CID 176794242

About 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine

4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 176794242) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 176794242
• Molecular Formula: C55H38N2
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.30
• IUPAC Name: 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c4ccccc34)cccc21
• InChI: InChI=1S/C55H38N2/c1-55(2)47-30-16-29-45(53(47)46-32-37-21-9-10-22-38(37)33-48(46)55)52-43-27-13-11-25-41(43)51(42-26-12-14-28-44(42)52)40-24-15-23-39(31-40)50-34-49(35-17-5-3-6-18-35)56-54(57-50)36-19-7-4-8-20-36/h3-34H,1-2H3
• InChIKey: FIYPZMHVTVCATR-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine (CID 176794242) is 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3c4ccccc4c(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c4ccccc34)cccc21.

What is the InChIKey of 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine?

The InChIKey is FIYPZMHVTVCATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)47-30-16-29-45(53(47)46-32-37-21-9-10-22-38(37)33-48(46)55)52-43-27-13-11-25-41(43)51(42-26-12-14-28-44(42)52)40-24-15-23-39(31-40)50-34-49(35-17-5-3-6-18-35)56-54(57-50)36-19-7-4-8-20-36/h3-34H,1-2H3.

What are the key properties of 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine?

4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 726.92 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 176794242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).