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

C59H36N4O — CID 146613600

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

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (PubChem CID 146613600) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

Molecular Properties

• Compound Name: 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• PubChem CID: 146613600
• Molecular Formula: C59H36N4O
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.29
• IUPAC Name: 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)Oc5ccccc5C75c6ccccc6-c6ccccc65)cc4)c3)n2)cc1
• InChI: InChI=1S/C59H36N4O/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(34-42)37-30-32-38(33-31-37)55-47-36-54-51(35-46(47)45-24-9-13-28-52(45)60-55)59(50-27-12-14-29-53(50)64-54)48-25-10-7-22-43(48)44-23-8-11-26-49(44)59/h1-36H
• InChIKey: DKBQCRMOAMOHQF-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-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The IUPAC name of 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (CID 146613600) is 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

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

The canonical SMILES for 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)Oc5ccccc5C75c6ccccc6-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[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The InChIKey is DKBQCRMOAMOHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/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(34-42)37-30-32-38(33-31-37)55-47-36-54-51(35-46(47)45-24-9-13-28-52(45)60-55)59(50-27-12-14-29-53(50)64-54)48-25-10-7-22-43(48)44-23-8-11-26-49(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[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[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 6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is sourced from PubChem (CID 146613600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).