2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine

C55H34N2S — CID 134529406

About 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine

2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine (PubChem CID 134529406) has the molecular formula C55H34N2S and a molecular weight of 754.96 g/mol. Its IUPAC name is 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine
• PubChem CID: 134529406
• Molecular Formula: C55H34N2S
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.24
• IUPAC Name: 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6sc7ccccc7c65)c4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C55H34N2S/c1-3-15-35(16-4-1)37-19-13-21-40(31-37)49-34-50(57-54(56-49)36-17-5-2-6-18-36)41-22-14-20-38(32-41)39-29-30-48-45(33-39)42-23-7-10-26-46(42)55(48)47-27-11-8-24-43(47)53-52(55)44-25-9-12-28-51(44)58-53/h1-34H
• InChIKey: REWZXFHHCXIKGY-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine?

The IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine (CID 134529406) is 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine?

The canonical SMILES for 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6sc7ccccc7c65)c4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine?

The InChIKey is REWZXFHHCXIKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2S/c1-3-15-35(16-4-1)37-19-13-21-40(31-37)49-34-50(57-54(56-49)36-17-5-2-6-18-36)41-22-14-20-38(32-41)39-29-30-48-45(33-39)42-23-7-10-26-46(42)55(48)47-27-11-8-24-43(47)53-52(55)44-25-9-12-28-51(44)58-53/h1-34H.

What are the key properties of 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine?

2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine has a molecular weight of 754.96 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine is sourced from PubChem (CID 134529406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).