6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

C59H36N4S — CID 148808351

About 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (PubChem CID 148808351) has the molecular formula C59H36N4S and a molecular weight of 833.03 g/mol. Its IUPAC name is 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

Molecular Properties

• Compound Name: 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• PubChem CID: 148808351
• Molecular Formula: C59H36N4S
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.27
• IUPAC Name: 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6S7)c6ccccc6-c6ccccc65)cc4)c3)n2)cc1
• InChI: InChI=1S/C59H36N4S/c1-3-16-39(17-4-1)56-61-57(40-18-5-2-6-19-40)63-58(62-56)42-21-15-20-41(36-42)37-30-32-38(33-31-37)54-46-34-35-50-55(53(46)45-24-9-13-28-51(45)60-54)64-52-29-14-12-27-49(52)59(50)47-25-10-7-22-43(47)44-23-8-11-26-48(44)59/h1-36H
• InChIKey: OPKIMLAUANJXOG-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The IUPAC name of 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (CID 148808351) is 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

What is the SMILES notation for 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The canonical SMILES for 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6S7)c6ccccc6-c6ccccc65)cc4)c3)n2)cc1.

What is the InChIKey of 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The InChIKey is OPKIMLAUANJXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4S/c1-3-16-39(17-4-1)56-61-57(40-18-5-2-6-19-40)63-58(62-56)42-21-15-20-41(36-42)37-30-32-38(33-31-37)54-46-34-35-50-55(53(46)45-24-9-13-28-51(45)60-54)64-52-29-14-12-27-49(52)59(50)47-25-10-7-22-43(47)44-23-8-11-26-48(44)59/h1-36H.

What are the key properties of 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] has a molecular weight of 833.03 g/mol, XLogP of 14.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is sourced from PubChem (CID 148808351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).