4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine

C52H38N2 — CID 176632573

About 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine

4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine (PubChem CID 176632573) has the molecular formula C52H38N2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine
• PubChem CID: 176632573
• Molecular Formula: C52H38N2
• Molecular Weight: 690.89 g/mol
• Exact Mass: 690.30
• IUPAC Name: 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5cccc6c5C=CCC=C6c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)cc21
• InChI: InChI=1S/C52H38N2/c1-52(2)47-27-14-13-24-43(47)44-29-28-36(32-48(44)52)38-30-31-46(42-23-12-11-21-39(38)42)50-33-49(53-51(54-50)35-18-7-4-8-19-35)45-26-15-25-40-37(20-9-10-22-41(40)45)34-16-5-3-6-17-34/h3-8,10-33H,9H2,1-2H3
• InChIKey: PFTGNCRDRIOVKF-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine?

The IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine (CID 176632573) is 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine.

What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine?

The canonical SMILES for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5cccc6c5C=CCC=C6c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)cc21.

What is the InChIKey of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine?

The InChIKey is PFTGNCRDRIOVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2/c1-52(2)47-27-14-13-24-43(47)44-29-28-36(32-48(44)52)38-30-31-46(42-23-12-11-21-39(38)42)50-33-49(53-51(54-50)35-18-7-4-8-19-35)45-26-15-25-40-37(20-9-10-22-41(40)45)34-16-5-3-6-17-34/h3-8,10-33H,9H2,1-2H3.

What are the key properties of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine?

4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine has a molecular weight of 690.89 g/mol, XLogP of 13.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-1-yl)pyrimidine is sourced from PubChem (CID 176632573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).