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

C69H46N2 — CID 168777168

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

4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 168777168) has the molecular formula C69H46N2 and a molecular weight of 903.14 g/mol. Its IUPAC name is 4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 168777168
• Molecular Formula: C69H46N2
• Molecular Weight: 903.14 g/mol
• Exact Mass: 902.37
• IUPAC Name: 4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc(-c6ccc(-c7ccc8c(c7)-c7ccccc7C8(c7ccccc7)c7ccccc7)cc6)c5)c5ccccc45)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C69H46N2/c1-5-18-47(19-6-1)48-36-38-51(39-37-48)66-46-67(71-68(70-66)52-20-7-2-8-21-52)62-42-41-58(59-28-13-14-29-60(59)62)55-23-17-22-53(44-55)49-32-34-50(35-33-49)54-40-43-65-63(45-54)61-30-15-16-31-64(61)69(65,56-24-9-3-10-25-56)57-26-11-4-12-27-57/h1-46H
• InChIKey: WAJVUDBKCKLJBZ-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.14
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 168777168) is 4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

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

The canonical SMILES for 4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cccc(-c6ccc(-c7ccc8c(c7)-c7ccccc7C8(c7ccccc7)c7ccccc7)cc6)c5)c5ccccc45)nc(-c4ccccc4)n3)cc2)cc1.

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

The InChIKey is WAJVUDBKCKLJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46N2/c1-5-18-47(19-6-1)48-36-38-51(39-37-48)66-46-67(71-68(70-66)52-20-7-2-8-21-52)62-42-41-58(59-28-13-14-29-60(59)62)55-23-17-22-53(44-55)49-32-34-50(35-33-49)54-40-43-65-63(45-54)61-30-15-16-31-64(61)69(65,56-24-9-3-10-25-56)57-26-11-4-12-27-57/h1-46H.

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

4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 903.14 g/mol, XLogP of 17.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168777168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).