2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C50H32N4S — CID 130210493

About 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130210493) has the molecular formula C50H32N4S and a molecular weight of 720.90 g/mol. Its IUPAC name is 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 130210493
• Molecular Formula: C50H32N4S
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.23
• IUPAC Name: 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc4)n3)c2)cc1
• InChI: InChI=1S/C50H32N4S/c1-4-14-33(15-5-1)38-20-12-22-40(30-38)43-32-44(41-23-13-21-39(31-41)34-16-6-2-7-17-34)52-49(51-43)36-26-28-37(29-27-36)50-53-46(35-18-8-3-9-19-35)48-47(54-50)42-24-10-11-25-45(42)55-48/h1-32H
• InChIKey: BAIPZVOOXBUZOU-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 130210493) is 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc4)n3)c2)cc1.

What is the InChIKey of 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is BAIPZVOOXBUZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4S/c1-4-14-33(15-5-1)38-20-12-22-40(30-38)43-32-44(41-23-13-21-39(31-41)34-16-6-2-7-17-34)52-49(51-43)36-26-28-37(29-27-36)50-53-46(35-18-8-3-9-19-35)48-47(54-50)42-24-10-11-25-45(42)55-48/h1-32H.

What are the key properties of 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 720.90 g/mol, XLogP of 13.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130210493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).