2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine

C57H39N3S — CID 155002369

About 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine

2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine (PubChem CID 155002369) has the molecular formula C57H39N3S and a molecular weight of 798.03 g/mol. Its IUPAC name is 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine
• PubChem CID: 155002369
• Molecular Formula: C57H39N3S
• Molecular Weight: 798.03 g/mol
• Exact Mass: 797.29
• IUPAC Name: 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine
• SMILES: C1=CCC(c2ccc3c(c2)sc2cc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)ccc23)C(c2ccccc2-c2ccc3c4ccccc4c4ccccc4c3c2)=C1
• InChI: InChI=1S/C57H39N3S/c1-3-15-36(16-4-1)55-58-56(37-17-5-2-6-18-37)60-57(59-55)40-29-32-51-50-31-28-39(34-53(50)61-54(51)35-40)42-20-8-10-22-44(42)43-21-9-7-19-41(43)38-27-30-49-47-25-12-11-23-45(47)46-24-13-14-26-48(46)52(49)33-38/h1-19,21-35,42,55H,20H2,(H,58,59,60)
• InChIKey: ULCPNRZZNVQMRN-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.03
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	1
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 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine (CID 155002369) is 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine is C1=CCC(c2ccc3c(c2)sc2cc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)ccc23)C(c2ccccc2-c2ccc3c4ccccc4c4ccccc4c3c2)=C1.

What is the InChIKey of 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine?

The InChIKey is ULCPNRZZNVQMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3S/c1-3-15-36(16-4-1)55-58-56(37-17-5-2-6-18-37)60-57(59-55)40-29-32-51-50-31-28-39(34-53(50)61-54(51)35-40)42-20-8-10-22-44(42)43-21-9-7-19-41(43)38-27-30-49-47-25-12-11-23-45(47)46-24-13-14-26-48(46)52(49)33-38/h1-19,21-35,42,55H,20H2,(H,58,59,60).

What are the key properties of 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine?

2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 798.03 g/mol, XLogP of 14.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[7-[2-(2-triphenylen-2-ylphenyl)cyclohexa-2,4-dien-1-yl]dibenzothiophen-3-yl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 155002369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).