4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine

C53H38N2 — CID 168778428

About 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine

4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine (PubChem CID 168778428) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
• PubChem CID: 168778428
• Molecular Formula: C53H38N2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.30
• IUPAC Name: 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc(-c4ccc(-c5cc(-c6ccccc6-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c3)ccc21
• InChI: InChI=1S/C53H38N2/c1-53(2)48-27-14-13-25-44(48)47-33-38(28-31-49(47)53)37-20-15-21-39(32-37)41-29-30-46(43-24-11-10-23-42(41)43)51-34-50(54-52(55-51)36-18-7-4-8-19-36)45-26-12-9-22-40(45)35-16-5-3-6-17-35/h3-34H,1-2H3
• InChIKey: XCAVLMUGNUQBJI-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine?

The IUPAC name of 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine (CID 168778428) is 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4ccc(-c5cc(-c6ccccc6-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)c3)ccc21.

What is the InChIKey of 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine?

The InChIKey is XCAVLMUGNUQBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2/c1-53(2)48-27-14-13-25-44(48)47-33-38(28-31-49(47)53)37-20-15-21-39(32-37)41-29-30-46(43-24-11-10-23-42(41)43)51-34-50(54-52(55-51)36-18-7-4-8-19-36)45-26-12-9-22-40(45)35-16-5-3-6-17-35/h3-34H,1-2H3.

What are the key properties of 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine?

4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine has a molecular weight of 702.90 g/mol, XLogP of 13.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 168778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).