4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C65H42N2 — CID 138600008

About 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 138600008) has the molecular formula C65H42N2 and a molecular weight of 851.07 g/mol. Its IUPAC name is 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 138600008
• Molecular Formula: C65H42N2
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.33
• IUPAC Name: 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc5c6ccccc6c6cc(-c7ccc8c(c7)-c7ccccc7C8(c7ccccc7)c7ccccc7)ccc6c45)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C65H42N2/c1-5-18-43(19-6-1)44-32-34-45(35-33-44)61-42-62(67-64(66-61)46-20-7-2-8-21-46)56-30-17-29-54-51-26-13-14-27-52(51)57-40-47(36-38-55(57)63(54)56)48-37-39-60-58(41-48)53-28-15-16-31-59(53)65(60,49-22-9-3-10-23-49)50-24-11-4-12-25-50/h1-42H
• InChIKey: JJLNBARXYKVVRO-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	16.63
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 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 138600008) is 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc5c6ccccc6c6cc(-c7ccc8c(c7)-c7ccccc7C8(c7ccccc7)c7ccccc7)ccc6c45)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is JJLNBARXYKVVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N2/c1-5-18-43(19-6-1)44-32-34-45(35-33-44)61-42-62(67-64(66-61)46-20-7-2-8-21-46)56-30-17-29-54-51-26-13-14-27-52(51)57-40-47(36-38-55(57)63(54)56)48-37-39-60-58(41-48)53-28-15-16-31-59(53)65(60,49-22-9-3-10-23-49)50-24-11-4-12-25-50/h1-42H.

What are the key properties of 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 851.07 g/mol, XLogP of 16.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 138600008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).