2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C58H34N2S2 — CID 170397459

About 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170397459) has the molecular formula C58H34N2S2 and a molecular weight of 823.06 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 170397459
• Molecular Formula: C58H34N2S2
• Molecular Weight: 823.06 g/mol
• Exact Mass: 822.22
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3sc3cc(-c5cccc6sc7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)cc7c56)ccc34)cc2)cc1
• InChI: InChI=1S/C58H34N2S2/c1-3-12-35(13-4-1)36-22-24-37(25-23-36)55-57-56(60-58(59-55)38-14-5-2-6-15-38)48-30-27-41(34-53(48)62-57)42-20-11-21-52-54(42)50-33-40(28-31-51(50)61-52)39-26-29-47-45-18-8-7-16-43(45)44-17-9-10-19-46(44)49(47)32-39/h1-34H
• InChIKey: ZRACVSUNCFJZHL-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.06
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170397459) is 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3sc3cc(-c5cccc6sc7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)cc7c56)ccc34)cc2)cc1.

What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is ZRACVSUNCFJZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2S2/c1-3-12-35(13-4-1)36-22-24-37(25-23-36)55-57-56(60-58(59-55)38-14-5-2-6-15-38)48-30-27-41(34-53(48)62-57)42-20-11-21-52-54(42)50-33-40(28-31-51(50)61-52)39-26-29-47-45-18-8-7-16-43(45)44-17-9-10-19-46(44)49(47)32-39/h1-34H.

What are the key properties of 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?

2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 823.06 g/mol, XLogP of 17.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170397459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).