3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole

C39H32N4OS — CID 161361499

About 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole

3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole (PubChem CID 161361499) has the molecular formula C39H32N4OS and a molecular weight of 604.78 g/mol. Its IUPAC name is 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole
• PubChem CID: 161361499
• Molecular Formula: C39H32N4OS
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.23
• IUPAC Name: 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Sc4cccc(N5ON(c6ccccc6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C39H32N4OS/c1-39(2,3)27-22-23-40-38(24-27)41-34-17-8-7-16-32(34)33-21-20-31(26-37(33)41)45-30-15-11-14-29(25-30)43-36-19-10-9-18-35(36)42(44-43)28-12-5-4-6-13-28/h4-26H,1-3H3
• InChIKey: CYEBXKCTZLQECJ-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole?

The IUPAC name of 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole (CID 161361499) is 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole.

What is the SMILES notation for 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole?

The canonical SMILES for 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Sc4cccc(N5ON(c6ccccc6)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole?

The InChIKey is CYEBXKCTZLQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4OS/c1-39(2,3)27-22-23-40-38(24-27)41-34-17-8-7-16-32(34)33-21-20-31(26-37(33)41)45-30-15-11-14-29(25-30)43-36-19-10-9-18-35(36)42(44-43)28-12-5-4-6-13-28/h4-26H,1-3H3.

What are the key properties of 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole?

3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole has a molecular weight of 604.78 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 161361499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).