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

C59H36N4O — CID 162694633

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

6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] (PubChem CID 162694633) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene].

Molecular Properties

• Compound Name: 6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
• PubChem CID: 162694633
• Molecular Formula: C59H36N4O
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.29
• IUPAC Name: 6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6O7)c6ccccc6-c6ccccc65)c4)c3)n2)cc1
• InChI: InChI=1S/C59H36N4O/c1-3-17-37(18-4-1)56-61-57(38-19-5-2-6-20-38)63-58(62-56)42-24-16-22-40(36-42)39-21-15-23-41(35-39)54-46-33-34-50-55(53(46)45-27-9-13-31-51(45)60-54)64-52-32-14-12-30-49(52)59(50)47-28-10-7-25-43(47)44-26-8-11-29-48(44)59/h1-36H
• InChIKey: MVYFDUMXIXBXLG-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	14.38
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-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]?

The IUPAC name of 6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] (CID 162694633) is 6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene].

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

The canonical SMILES for 6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6O7)c6ccccc6-c6ccccc65)c4)c3)n2)cc1.

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

The InChIKey is MVYFDUMXIXBXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/c1-3-17-37(18-4-1)56-61-57(38-19-5-2-6-20-38)63-58(62-56)42-24-16-22-40(36-42)39-21-15-23-41(35-39)54-46-33-34-50-55(53(46)45-27-9-13-31-51(45)60-54)64-52-32-14-12-30-49(52)59(50)47-28-10-7-25-43(47)44-26-8-11-29-48(44)59/h1-36H.

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

6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] has a molecular weight of 816.96 g/mol, XLogP of 14.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene] is sourced from PubChem (CID 162694633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).