7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole

C60H36N6O — CID 166583159

About 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole

7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole (PubChem CID 166583159) has the molecular formula C60H36N6O and a molecular weight of 862.02 g/mol. Its IUPAC name is 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
• PubChem CID: 166583159
• Molecular Formula: C60H36N6O
• Molecular Weight: 862.02 g/mol
• Exact Mass: 861.33
• IUPAC Name: 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3nc(-c4cccc5nc(-c6ccccc6)oc45)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C60H36N6O/c1-4-19-37(20-5-1)52-42-27-10-12-29-44(42)53(45-30-13-11-28-43(45)52)58-62-57(48-31-18-32-49-56(48)67-59(61-49)38-21-6-2-7-22-38)63-60(64-58)66-51-34-17-15-26-41(51)47-36-35-46-40-25-14-16-33-50(40)65(54(46)55(47)66)39-23-8-3-9-24-39/h1-36H/i1D,4D,5D,19D,20D
• InChIKey: AKPUYIAHKYIMJD-JIOYQBSQSA-N
• XLogP: 15.18
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.02
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?

The IUPAC name of 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole (CID 166583159) is 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole.

What is the SMILES notation for 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?

The canonical SMILES for 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3nc(-c4cccc5nc(-c6ccccc6)oc45)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)c3ccccc23)c([2H])c1[2H].

What is the InChIKey of 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?

The InChIKey is AKPUYIAHKYIMJD-JIOYQBSQSA-N. The full InChI is InChI=1S/C60H36N6O/c1-4-19-37(20-5-1)52-42-27-10-12-29-44(42)53(45-30-13-11-28-43(45)52)58-62-57(48-31-18-32-49-56(48)67-59(61-49)38-21-6-2-7-22-38)63-60(64-58)66-51-34-17-15-26-41(51)47-36-35-46-40-25-14-16-33-50(40)65(54(46)55(47)66)39-23-8-3-9-24-39/h1-36H/i1D,4D,5D,19D,20D.

What are the key properties of 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole?

7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole has a molecular weight of 862.02 g/mol, XLogP of 15.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 166583159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).