4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine

C53H32N2S — CID 134529496

About 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine

4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine (PubChem CID 134529496) has the molecular formula C53H32N2S and a molecular weight of 728.92 g/mol. Its IUPAC name is 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
• PubChem CID: 134529496
• Molecular Formula: C53H32N2S
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.23
• IUPAC Name: 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4sc6ccccc6c4-5)c3)n2)cc1
• InChI: InChI=1S/C53H32N2S/c1-2-14-34(15-3-1)47-32-48(38-26-25-33-13-4-5-16-35(33)29-38)55-52(54-47)39-18-12-17-36(30-39)37-27-28-42-46(31-37)53(51-50(42)43-21-8-11-24-49(43)56-51)44-22-9-6-19-40(44)41-20-7-10-23-45(41)53/h1-32H
• InChIKey: DDRSQTJVIDNYFD-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine?

The IUPAC name of 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine (CID 134529496) is 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine.

What is the SMILES notation for 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine?

The canonical SMILES for 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4sc6ccccc6c4-5)c3)n2)cc1.

What is the InChIKey of 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine?

The InChIKey is DDRSQTJVIDNYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S/c1-2-14-34(15-3-1)47-32-48(38-26-25-33-13-4-5-16-35(33)29-38)55-52(54-47)39-18-12-17-36(30-39)37-27-28-42-46(31-37)53(51-50(42)43-21-8-11-24-49(43)56-51)44-22-9-6-19-40(44)41-20-7-10-23-45(41)53/h1-32H.

What are the key properties of 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine?

4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine has a molecular weight of 728.92 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine is sourced from PubChem (CID 134529496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).