2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine

C53H36N2 — CID 168779719

About 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine

2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine (PubChem CID 168779719) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine
• PubChem CID: 168779719
• Molecular Formula: C53H36N2
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.29
• IUPAC Name: 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine
• SMILES: CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cc6ccccc6c6ccccc56)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C53H36N2/c1-53(2)48-31-36(25-26-44(48)45-27-24-33-14-6-9-19-39(33)51(45)53)38-28-29-46(42-22-12-10-21-41(38)42)52-54-49(34-15-4-3-5-16-34)32-50(55-52)47-30-35-17-7-8-18-37(35)40-20-11-13-23-43(40)47/h3-32H,1-2H3
• InChIKey: NZZSEAIHXFUFLJ-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

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine?

The IUPAC name of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine (CID 168779719) is 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine.

What is the SMILES notation for 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine?

The canonical SMILES for 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine is CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cc6ccccc6c6ccccc56)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21.

What is the InChIKey of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine?

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

What are the key properties of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine?

2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine 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-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine is sourced from PubChem (CID 168779719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).