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

C40H34N4O — CID 159702767

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

1-methyl-3-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole (PubChem CID 159702767) has the molecular formula C40H34N4O and a molecular weight of 586.74 g/mol. Its IUPAC name is 1-methyl-3-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 1-methyl-3-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole
• PubChem CID: 159702767
• Molecular Formula: C40H34N4O
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.27
• IUPAC Name: 1-methyl-3-[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)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C40H34N4O/c1-27-12-5-6-15-32(27)28-22-23-41-39(24-28)43-35-17-8-7-16-33(35)34-21-20-30(26-38(34)43)40(2,3)29-13-11-14-31(25-29)44-37-19-10-9-18-36(37)42(4)45-44/h5-26H,1-4H3
• InChIKey: CHPYVOZZZBKAST-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-methyl-3-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole (CID 159702767) is 1-methyl-3-[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 1-methyl-3-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole?

The canonical SMILES for 1-methyl-3-[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)c6ccccc65)c4)cc32)c1.

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

The InChIKey is CHPYVOZZZBKAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O/c1-27-12-5-6-15-32(27)28-22-23-41-39(24-28)43-35-17-8-7-16-33(35)34-21-20-30(26-38(34)43)40(2,3)29-13-11-14-31(25-29)44-37-19-10-9-18-36(37)42(4)45-44/h5-26H,1-4H3.

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

1-methyl-3-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole has a molecular weight of 586.74 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 159702767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).