1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione

C47H36N6O2 — CID 177144966

About 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione

1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione (PubChem CID 177144966) has the molecular formula C47H36N6O2 and a molecular weight of 716.85 g/mol. Its IUPAC name is 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione
• PubChem CID: 177144966
• Molecular Formula: C47H36N6O2
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.29
• IUPAC Name: 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione
• SMILES: CC1(C)C(=O)N(c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)C(=O)C1(C)C
• InChI: InChI=1S/C47H36N6O2/c1-46(2)42(54)53(43(55)47(46,3)4)45-49-41(48-44(50-45)52-38-23-12-8-19-33(38)34-20-9-13-24-39(34)52)31-16-14-15-29(27-31)30-25-26-40-36(28-30)35-21-10-11-22-37(35)51(40)32-17-6-5-7-18-32/h5-28H,1-4H3
• InChIKey: VPUGMGOXUSAJNK-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione?

The IUPAC name of 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione (CID 177144966) is 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione is CC1(C)C(=O)N(c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)C(=O)C1(C)C.

What is the InChIKey of 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione?

The InChIKey is VPUGMGOXUSAJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N6O2/c1-46(2)42(54)53(43(55)47(46,3)4)45-49-41(48-44(50-45)52-38-23-12-8-19-33(38)34-20-9-13-24-39(34)52)31-16-14-15-29(27-31)30-25-26-40-36(28-30)35-21-10-11-22-37(35)51(40)32-17-6-5-7-18-32/h5-28H,1-4H3.

What are the key properties of 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione?

1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione has a molecular weight of 716.85 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-carbazol-9-yl-6-[3-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]-3,3,4,4-tetramethylpyrrolidine-2,5-dione is sourced from PubChem (CID 177144966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).