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

C100H62N8S2 — CID 158664399

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

2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158664399) has the molecular formula C100H62N8S2 and a molecular weight of 1439.79 g/mol. Its IUPAC name is 2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 158664399
• Molecular Formula: C100H62N8S2
• Molecular Weight: 1439.79 g/mol
• Exact Mass: 1438.45
• IUPAC Name: 2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5cc6cc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)ccc6cc5c4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc4)cc3)nc3ccccc23)cc1
• InChI: InChI=1S/C58H36N4S.C42H26N4S/c1-4-12-37(13-5-1)39-20-24-41(25-21-39)51-36-52(42-26-22-40(23-27-42)38-14-6-2-7-15-38)60-57(59-51)46-30-28-44-33-49-35-47(31-29-45(49)32-48(44)34-46)58-61-54(43-16-8-3-9-17-43)56-55(62-58)50-18-10-11-19-53(50)63-56;1-3-11-29(12-4-1)37-33-15-7-9-17-35(33)43-41(44-37)31-23-19-27(20-24-31)28-21-25-32(26-22-28)42-45-38(30-13-5-2-6-14-30)40-39(46-42)34-16-8-10-18-36(34)47-40/h1-36H;1-26H
• InChIKey: IDDZDJQUFRQBKI-UHFFFAOYSA-N
• XLogP: 26.73
• TPSA: 103.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.79
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 158664399) is 2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5cc6cc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)ccc6cc5c4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)cc4)cc3)nc3ccccc23)cc1.

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

The InChIKey is IDDZDJQUFRQBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4S.C42H26N4S/c1-4-12-37(13-5-1)39-20-24-41(25-21-39)51-36-52(42-26-22-40(23-27-42)38-14-6-2-7-15-38)60-57(59-51)46-30-28-44-33-49-35-47(31-29-45(49)32-48(44)34-46)58-61-54(43-16-8-3-9-17-43)56-55(62-58)50-18-10-11-19-53(50)63-56;1-3-11-29(12-4-1)37-33-15-7-9-17-35(33)43-41(44-37)31-23-19-27(20-24-31)28-21-25-32(26-22-28)42-45-38(30-13-5-2-6-14-30)40-39(46-42)34-16-8-10-18-36(34)47-40/h1-36H;1-26H.

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

2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1439.79 g/mol, XLogP of 26.73, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]anthracen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158664399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).