5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one

C96H60N6O2 — CID 153159722

About 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one

5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one (PubChem CID 153159722) has the molecular formula C96H60N6O2 and a molecular weight of 1329.58 g/mol. Its IUPAC name is 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one.

Molecular Properties

• Compound Name: 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one
• PubChem CID: 153159722
• Molecular Formula: C96H60N6O2
• Molecular Weight: 1329.58 g/mol
• Exact Mass: 1328.48
• IUPAC Name: 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one
• SMILES: O=c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2o1
• InChI: InChI=1S/C96H60N6O2/c103-90-59-81(96-98-94(67-37-21-7-22-38-67)97-95(99-96)68-39-23-8-24-40-68)91-88(100-82-47-41-69(61-25-9-1-10-26-61)53-75(82)76-54-70(42-48-83(76)100)62-27-11-2-12-28-62)60-89(101-84-49-43-71(63-29-13-3-14-30-63)55-77(84)78-56-72(44-50-85(78)101)64-31-15-4-16-32-64)92(93(91)104-90)102-86-51-45-73(65-33-17-5-18-34-65)57-79(86)80-58-74(46-52-87(80)102)66-35-19-6-20-36-66/h1-60H
• InChIKey: WCCSEVPRIZDFQU-UHFFFAOYSA-N
• XLogP: 24.27
• TPSA: 83.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1329.58
LogP ≤ 5	24.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one?

The IUPAC name of 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one (CID 153159722) is 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one.

What is the SMILES notation for 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one?

The canonical SMILES for 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one is O=c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2o1.

What is the InChIKey of 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one?

The InChIKey is WCCSEVPRIZDFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H60N6O2/c103-90-59-81(96-98-94(67-37-21-7-22-38-67)97-95(99-96)68-39-23-8-24-40-68)91-88(100-82-47-41-69(61-25-9-1-10-26-61)53-75(82)76-54-70(42-48-83(76)100)62-27-11-2-12-28-62)60-89(101-84-49-43-71(63-29-13-3-14-30-63)55-77(84)78-56-72(44-50-85(78)101)64-31-15-4-16-32-64)92(93(91)104-90)102-86-51-45-73(65-33-17-5-18-34-65)57-79(86)80-58-74(46-52-87(80)102)66-35-19-6-20-36-66/h1-60H.

What are the key properties of 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one?

5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one has a molecular weight of 1329.58 g/mol, XLogP of 24.27, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one is sourced from PubChem (CID 153159722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).