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

C52H32N6O — CID 166582879

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

2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole (PubChem CID 166582879) has the molecular formula C52H32N6O and a molecular weight of 756.87 g/mol. Its IUPAC name is 2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 166582879
• Molecular Formula: C52H32N6O
• Molecular Weight: 756.87 g/mol
• Exact Mass: 756.26
• IUPAC Name: 2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7nc8ccccc8o7)c6)c5c43)n2)cc1
• InChI: InChI=1S/C52H32N6O/c1-3-16-33(17-4-1)37-22-7-8-25-42(37)50-54-49(34-18-5-2-6-19-34)55-52(56-50)58-45-28-13-10-24-39(45)41-31-30-40-38-23-9-12-27-44(38)57(47(40)48(41)58)36-21-15-20-35(32-36)51-53-43-26-11-14-29-46(43)59-51/h1-32H
• InChIKey: PDZFWQNRZVYLHK-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.87
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole (CID 166582879) is 2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7nc8ccccc8o7)c6)c5c43)n2)cc1.

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

The InChIKey is PDZFWQNRZVYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6O/c1-3-16-33(17-4-1)37-22-7-8-25-42(37)50-54-49(34-18-5-2-6-19-34)55-52(56-50)58-45-28-13-10-24-39(45)41-31-30-40-38-23-9-12-27-44(38)57(47(40)48(41)58)36-21-15-20-35(32-36)51-53-43-26-11-14-29-46(43)59-51/h1-32H.

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

2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole has a molecular weight of 756.87 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[12-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 166582879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).