2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole

C55H37N3 — CID 169053710

About 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole

2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole (PubChem CID 169053710) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole.

Molecular Properties

• Compound Name: 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
• PubChem CID: 169053710
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
• SMILES: C1=C(c2cccc(-c3cccc(-c4nc(-c5ccccc5)n5c(-c6ccccc6)c6ccccc6c5n4)c3)c2)C(c2ccccc2)c2cccc(-c3ccccc3)c21
• InChI: InChI=1S/C55H37N3/c1-5-18-37(19-6-1)45-32-17-33-46-50(45)36-49(51(46)38-20-7-2-8-21-38)43-28-15-26-41(34-43)42-27-16-29-44(35-42)53-56-54(40-24-11-4-12-25-40)58-52(39-22-9-3-10-23-39)47-30-13-14-31-48(47)55(58)57-53/h1-36,51H
• InChIKey: SCDPQAITYGYTLV-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole?

The IUPAC name of 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole (CID 169053710) is 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole.

What is the SMILES notation for 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole?

The canonical SMILES for 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole is C1=C(c2cccc(-c3cccc(-c4nc(-c5ccccc5)n5c(-c6ccccc6)c6ccccc6c5n4)c3)c2)C(c2ccccc2)c2cccc(-c3ccccc3)c21.

What is the InChIKey of 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole?

The InChIKey is SCDPQAITYGYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-5-18-37(19-6-1)45-32-17-33-46-50(45)36-49(51(46)38-20-7-2-8-21-38)43-28-15-26-41(34-43)42-27-16-29-44(35-42)53-56-54(40-24-11-4-12-25-40)58-52(39-22-9-3-10-23-39)47-30-13-14-31-48(47)55(58)57-53/h1-36,51H.

What are the key properties of 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole?

2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole has a molecular weight of 739.92 g/mol, XLogP of 13.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole is sourced from PubChem (CID 169053710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).