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

C63H42N2 — CID 168776891

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

4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine (PubChem CID 168776891) has the molecular formula C63H42N2 and a molecular weight of 827.04 g/mol. Its IUPAC name is 4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
• PubChem CID: 168776891
• Molecular Formula: C63H42N2
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.33
• IUPAC Name: 4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C63H42N2/c1-5-19-44(20-6-1)50-27-13-16-31-55(50)60-42-61(65-62(64-60)46-21-7-2-8-22-46)56-39-38-51(52-28-14-15-29-53(52)56)45-35-33-43(34-36-45)47-37-40-59-57(41-47)54-30-17-18-32-58(54)63(59,48-23-9-3-10-24-48)49-25-11-4-12-26-49/h1-42H
• InChIKey: ODCZVBACSPKDPK-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.04
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine (CID 168776891) is 4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine.

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

The canonical SMILES for 4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3ccc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)c4ccccc34)n2)cc1.

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

The InChIKey is ODCZVBACSPKDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N2/c1-5-19-44(20-6-1)50-27-13-16-31-55(50)60-42-61(65-62(64-60)46-21-7-2-8-22-46)56-39-38-51(52-28-14-15-29-53(52)56)45-35-33-43(34-36-45)47-37-40-59-57(41-47)54-30-17-18-32-58(54)63(59,48-23-9-3-10-24-48)49-25-11-4-12-26-49/h1-42H.

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

4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine has a molecular weight of 827.04 g/mol, XLogP of 15.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 168776891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).