2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole

C47H29N7O — CID 122593743

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole (PubChem CID 122593743) has the molecular formula C47H29N7O and a molecular weight of 707.80 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole
• PubChem CID: 122593743
• Molecular Formula: C47H29N7O
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.24
• IUPAC Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nnc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)o5)ccc43)n2)cc1
• InChI: InChI=1S/C47H29N7O/c1-4-15-30(16-5-1)43-48-44(31-17-6-2-7-18-31)50-47(49-43)54-40-26-13-11-22-35(40)38-29-32(27-28-41(38)54)45-51-52-46(55-45)37-24-14-23-36-34-21-10-12-25-39(34)53(42(36)37)33-19-8-3-9-20-33/h1-29H
• InChIKey: VMCKOLUBGNCJCF-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 87.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole (CID 122593743) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nnc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)o5)ccc43)n2)cc1.

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

The InChIKey is VMCKOLUBGNCJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N7O/c1-4-15-30(16-5-1)43-48-44(31-17-6-2-7-18-31)50-47(49-43)54-40-26-13-11-22-35(40)38-29-32(27-28-41(38)54)45-51-52-46(55-45)37-24-14-23-36-34-21-10-12-25-39(34)53(42(36)37)33-19-8-3-9-20-33/h1-29H.

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

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole has a molecular weight of 707.80 g/mol, XLogP of 11.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-(9-phenylcarbazol-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 122593743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).