2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole

C52H34N6O — CID 174273358

About 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole

2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole (PubChem CID 174273358) has the molecular formula C52H34N6O and a molecular weight of 758.89 g/mol. Its IUPAC name is 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole
• PubChem CID: 174273358
• Molecular Formula: C52H34N6O
• Molecular Weight: 758.89 g/mol
• Exact Mass: 758.28
• IUPAC Name: 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole
• SMILES: C1=CC2c3ccccc3N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)C2c2c1c1ccccc1n2-c1cc(-c2ccccc2)cc(-c2nc3ccccc3o2)c1
• InChI: InChI=1S/C52H34N6O/c1-4-16-33(17-5-1)36-30-37(51-53-43-24-12-15-27-46(43)59-51)32-38(31-36)57-44-25-13-10-22-39(44)41-28-29-42-40-23-11-14-26-45(40)58(48(42)47(41)57)52-55-49(34-18-6-2-7-19-34)54-50(56-52)35-20-8-3-9-21-35/h1-32,42,48H
• InChIKey: YVKNXAMGWKBTBH-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 72.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.89
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole (CID 174273358) is 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole is C1=CC2c3ccccc3N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)C2c2c1c1ccccc1n2-c1cc(-c2ccccc2)cc(-c2nc3ccccc3o2)c1.

What is the InChIKey of 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole?

The InChIKey is YVKNXAMGWKBTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N6O/c1-4-16-33(17-5-1)36-30-37(51-53-43-24-12-15-27-46(43)59-51)32-38(31-36)57-44-25-13-10-22-39(44)41-28-29-42-40-23-11-14-26-45(40)58(48(42)47(41)57)52-55-49(34-18-6-2-7-19-34)54-50(56-52)35-20-8-3-9-21-35/h1-32,42,48H.

What are the key properties of 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole?

2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole has a molecular weight of 758.89 g/mol, XLogP of 12.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-12-yl]-5-phenylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 174273358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).