2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine

C58H39N3S — CID 156530661

About 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 156530661) has the molecular formula C58H39N3S and a molecular weight of 810.04 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 156530661
• Molecular Formula: C58H39N3S
• Molecular Weight: 810.04 g/mol
• Exact Mass: 809.29
• IUPAC Name: 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2sc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc21
• InChI: InChI=1S/C58H39N3S/c1-58(2)51-34-39(26-29-49(51)54-52(58)35-53(62-54)40-27-28-48-46-24-13-12-22-44(46)45-23-14-15-25-47(45)50(48)33-40)42-30-41(36-16-6-3-7-17-36)31-43(32-42)57-60-55(37-18-8-4-9-19-37)59-56(61-57)38-20-10-5-11-21-38/h3-35H,1-2H3
• InChIKey: XPUKLUQPHWYFDI-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.04
LogP ≤ 5	15.70
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-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 156530661) is 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2sc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc21.

What is the InChIKey of 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is XPUKLUQPHWYFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3S/c1-58(2)51-34-39(26-29-49(51)54-52(58)35-53(62-54)40-27-28-48-46-24-13-12-22-44(46)45-23-14-15-25-47(45)50(48)33-40)42-30-41(36-16-6-3-7-17-36)31-43(32-42)57-60-55(37-18-8-4-9-19-37)59-56(61-57)38-20-10-5-11-21-38/h3-35H,1-2H3.

What are the key properties of 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 810.04 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,4-dimethyl-2-triphenylen-2-ylindeno[1,2-b]thiophen-6-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 156530661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).