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

C43H40N4O — CID 159702771

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

3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole (PubChem CID 159702771) has the molecular formula C43H40N4O and a molecular weight of 628.82 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole
• PubChem CID: 159702771
• Molecular Formula: C43H40N4O
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.32
• IUPAC Name: 3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole
• SMILES: Cc1ccccc1-c1ccnc(-n2c3ccccc3c3ccc(C(C)(C)c4cccc(N5ON(C(C)(C)C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C43H40N4O/c1-29-14-7-8-17-34(29)30-24-25-44-41(26-30)45-37-19-10-9-18-35(37)36-23-22-32(28-40(36)45)43(5,6)31-15-13-16-33(27-31)46-38-20-11-12-21-39(38)47(48-46)42(2,3)4/h7-28H,1-6H3
• InChIKey: MSKYGHZQSDPZBT-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole (CID 159702771) is 3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole.

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

The canonical SMILES for 3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole is Cc1ccccc1-c1ccnc(-n2c3ccccc3c3ccc(C(C)(C)c4cccc(N5ON(C(C)(C)C)c6ccccc65)c4)cc32)c1.

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

The InChIKey is MSKYGHZQSDPZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O/c1-29-14-7-8-17-34(29)30-24-25-44-41(26-30)45-37-19-10-9-18-35(37)36-23-22-32(28-40(36)45)43(5,6)31-15-13-16-33(27-31)46-38-20-11-12-21-39(38)47(48-46)42(2,3)4/h7-28H,1-6H3.

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

3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole has a molecular weight of 628.82 g/mol, XLogP of 11.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 159702771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).