4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione

C62H38N8O2 — CID 134234979

About 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione

4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione (PubChem CID 134234979) has the molecular formula C62H38N8O2 and a molecular weight of 927.04 g/mol. Its IUPAC name is 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
• PubChem CID: 134234979
• Molecular Formula: C62H38N8O2
• Molecular Weight: 927.04 g/mol
• Exact Mass: 926.31
• IUPAC Name: 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
• SMILES: O=C1c2cccc(-n3c4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c43)c2C(=O)N1c1ccccc1-c1ccccc1
• InChI: InChI=1S/C62H38N8O2/c71-61-47-34-20-38-51(52(47)62(72)70(61)50-37-17-16-31-44(50)39-21-6-1-7-22-39)69-53-45(32-18-35-48(53)59-65-55(40-23-8-2-9-24-40)63-56(66-59)41-25-10-3-11-26-41)46-33-19-36-49(54(46)69)60-67-57(42-27-12-4-13-28-42)64-58(68-60)43-29-14-5-15-30-43/h1-38H
• InChIKey: IAUGKTAKBWLIMB-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 119.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.04
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione (CID 134234979) is 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione is O=C1c2cccc(-n3c4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc4c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c43)c2C(=O)N1c1ccccc1-c1ccccc1.

What is the InChIKey of 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The InChIKey is IAUGKTAKBWLIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N8O2/c71-61-47-34-20-38-51(52(47)62(72)70(61)50-37-17-16-31-44(50)39-21-6-1-7-22-39)69-53-45(32-18-35-48(53)59-65-55(40-23-8-2-9-24-40)63-56(66-59)41-25-10-3-11-26-41)46-33-19-36-49(54(46)69)60-67-57(42-27-12-4-13-28-42)64-58(68-60)43-29-14-5-15-30-43/h1-38H.

What are the key properties of 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione has a molecular weight of 927.04 g/mol, XLogP of 13.62, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,8-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 134234979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).