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

C66H40N6O — CID 166582925

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

2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole (PubChem CID 166582925) has the molecular formula C66H40N6O and a molecular weight of 933.09 g/mol. Its IUPAC name is 2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
• PubChem CID: 166582925
• Molecular Formula: C66H40N6O
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.33
• IUPAC Name: 2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc3cccc(-c4nc(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)c3o2)cc1
• InChI: InChI=1S/C66H40N6O/c1-4-19-41(20-5-1)58-48-27-10-12-29-50(48)59(51-30-13-11-28-49(51)58)42-35-37-43(38-36-42)63-68-64(54-31-18-32-55-62(54)73-65(67-55)44-21-6-2-7-22-44)70-66(69-63)72-57-34-17-15-26-47(57)53-40-39-52-46-25-14-16-33-56(46)71(60(52)61(53)72)45-23-8-3-9-24-45/h1-40H
• InChIKey: XPAFYPXHXCUTQF-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	16.85
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 2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole (CID 166582925) is 2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole is c1ccc(-c2nc3cccc(-c4nc(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)c3o2)cc1.

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

The InChIKey is XPAFYPXHXCUTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N6O/c1-4-19-41(20-5-1)58-48-27-10-12-29-50(48)59(51-30-13-11-28-49(51)58)42-35-37-43(38-36-42)63-68-64(54-31-18-32-55-62(54)73-65(67-55)44-21-6-2-7-22-44)70-66(69-63)72-57-34-17-15-26-47(57)53-40-39-52-46-25-14-16-33-56(46)71(60(52)61(53)72)45-23-8-3-9-24-45/h1-40H.

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

2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole has a molecular weight of 933.09 g/mol, XLogP of 16.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-7-[4-[4-(10-phenylanthracen-9-yl)phenyl]-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 166582925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).