4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C65H46N2 — CID 168779277

About 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 168779277) has the molecular formula C65H46N2 and a molecular weight of 855.10 g/mol. Its IUPAC name is 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 168779277
• Molecular Formula: C65H46N2
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.37
• IUPAC Name: 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccc(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccccc7)n6)c6ccccc56)c4)c3)ccc21
• InChI: InChI=1S/C65H46N2/c1-65(2)60-28-15-14-27-57(60)59-41-50(33-36-61(59)65)48-23-16-24-49(37-48)52-38-51(44-19-8-4-9-20-44)39-53(40-52)54-34-35-58(56-26-13-12-25-55(54)56)63-42-62(66-64(67-63)47-21-10-5-11-22-47)46-31-29-45(30-32-46)43-17-6-3-7-18-43/h3-42H,1-2H3
• InChIKey: LDSXRMRNKPMABB-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.10
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 168779277) is 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccc(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccccc7)n6)c6ccccc56)c4)c3)ccc21.

What is the InChIKey of 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is LDSXRMRNKPMABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N2/c1-65(2)60-28-15-14-27-57(60)59-41-50(33-36-61(59)65)48-23-16-24-49(37-48)52-38-51(44-19-8-4-9-20-44)39-53(40-52)54-34-35-58(56-26-13-12-25-55(54)56)63-42-62(66-64(67-63)47-21-10-5-11-22-47)46-31-29-45(30-32-46)43-17-6-3-7-18-43/h3-42H,1-2H3.

What are the key properties of 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 855.10 g/mol, XLogP of 17.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168779277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).