4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione

C42H30N8O2 — CID 142280807

About 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione

4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione (PubChem CID 142280807) has the molecular formula C42H30N8O2 and a molecular weight of 678.76 g/mol. Its IUPAC name is 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
• PubChem CID: 142280807
• Molecular Formula: C42H30N8O2
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.25
• IUPAC Name: 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
• SMILES: Cc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4cccc5c4C(=O)N(c4ccccc4-c4ccccc4)C5=O)c3c2)n1
• InChI: InChI=1S/C42H30N8O2/c1-23-43-24(2)46-39(45-23)28-17-19-31-32-20-18-29(40-47-25(3)44-26(4)48-40)22-37(32)49(36(31)21-28)35-16-10-14-33-38(35)42(52)50(41(33)51)34-15-9-8-13-30(34)27-11-6-5-7-12-27/h5-22H,1-4H3
• InChIKey: LXARTLFSALUEFO-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 119.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	8.19
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-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione (CID 142280807) is 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione is Cc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4cccc5c4C(=O)N(c4ccccc4-c4ccccc4)C5=O)c3c2)n1.

What is the InChIKey of 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The InChIKey is LXARTLFSALUEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N8O2/c1-23-43-24(2)46-39(45-23)28-17-19-31-32-20-18-29(40-47-25(3)44-26(4)48-40)22-37(32)49(36(31)21-28)35-16-10-14-33-38(35)42(52)50(41(33)51)34-15-9-8-13-30(34)27-11-6-5-7-12-27/h5-22H,1-4H3.

What are the key properties of 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione has a molecular weight of 678.76 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 142280807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).