2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane

C56H40N4S — CID 144989649

About 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane (PubChem CID 144989649) has the molecular formula C56H40N4S and a molecular weight of 801.03 g/mol. Its IUPAC name is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane.

Molecular Properties

• Compound Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane
• PubChem CID: 144989649
• Molecular Formula: C56H40N4S
• Molecular Weight: 801.03 g/mol
• Exact Mass: 800.30
• IUPAC Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane
• SMILES: C1=Cc2ccc(-c3cccc(-c4cc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)nc2CC1.S
• InChI: InChI=1S/C56H38N4.H2S/c1-3-16-38(17-4-1)54-58-55(39-18-5-2-6-19-39)60-56(59-54)47-34-45(33-46(35-47)41-22-14-24-44(32-41)53-30-29-37-15-8-12-28-52(37)57-53)40-21-13-23-42(31-40)51-36-43-20-7-9-25-48(43)49-26-10-11-27-50(49)51;/h1-11,13-27,29-36H,12,28H2;1H2
• InChIKey: GGEQQGPIXVHTES-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.03
LogP ≤ 5	14.31
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane?

The IUPAC name of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane (CID 144989649) is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane.

What is the SMILES notation for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane?

The canonical SMILES for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane is C1=Cc2ccc(-c3cccc(-c4cc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)nc2CC1.S.

What is the InChIKey of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane?

The InChIKey is GGEQQGPIXVHTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4.H2S/c1-3-16-38(17-4-1)54-58-55(39-18-5-2-6-19-39)60-56(59-54)47-34-45(33-46(35-47)41-22-14-24-44(32-41)53-30-29-37-15-8-12-28-52(37)57-53)40-21-13-23-42(31-40)51-36-43-20-7-9-25-48(43)49-26-10-11-27-50(49)51;/h1-11,13-27,29-36H,12,28H2;1H2.

What are the key properties of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane?

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane has a molecular weight of 801.03 g/mol, XLogP of 14.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenanthren-9-ylphenyl)phenyl]phenyl]-7,8-dihydroquinoline;sulfane is sourced from PubChem (CID 144989649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).