2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]

C59H36N4O — CID 162694494

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (PubChem CID 162694494) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

Molecular Properties

• Compound Name: 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• PubChem CID: 162694494
• Molecular Formula: C59H36N4O
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.29
• IUPAC Name: 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5nc(-c6ccccc6)c6cc7c(cc6c5c4)C4(c5ccccc5O7)c5ccccc5-c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C59H36N4O/c1-4-17-37(18-5-1)55-47-36-54-51(59(50-29-14-15-30-53(50)64-54)48-27-12-10-25-43(48)44-26-11-13-28-49(44)59)35-45(47)46-34-41(31-32-52(46)60-55)40-23-16-24-42(33-40)58-62-56(38-19-6-2-7-20-38)61-57(63-58)39-21-8-3-9-22-39/h1-36H
• InChIKey: XFIAKIINMVBGQS-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 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (CID 162694494) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5nc(-c6ccccc6)c6cc7c(cc6c5c4)C4(c5ccccc5O7)c5ccccc5-c5ccccc54)c3)n2)cc1.

What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

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

What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-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 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is sourced from PubChem (CID 162694494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).