N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine

C43H38N6Se — CID 140742224

About N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine

N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine (PubChem CID 140742224) has the molecular formula C43H38N6Se and a molecular weight of 717.78 g/mol. Its IUPAC name is N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine
• PubChem CID: 140742224
• Molecular Formula: C43H38N6Se
• Molecular Weight: 717.78 g/mol
• Exact Mass: 718.23
• IUPAC Name: N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine
• SMILES: Cc1ccc2c(n1)[se]c1c(-c3cccc(N(c4ccccc4)c4cccc(-c5ncnn5-c5c(C(C)C)cccc5C(C)C)c4)n3)cccc12
• InChI: InChI=1S/C43H38N6Se/c1-27(2)33-17-10-18-34(28(3)4)40(33)49-42(44-26-45-49)30-13-9-16-32(25-30)48(31-14-7-6-8-15-31)39-22-12-21-38(47-39)37-20-11-19-35-36-24-23-29(5)46-43(36)50-41(35)37/h6-28H,1-5H3
• InChIKey: DKWVWMSGKBACSE-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.78
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine?

The IUPAC name of N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine (CID 140742224) is N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine.

What is the SMILES notation for N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine?

The canonical SMILES for N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine is Cc1ccc2c(n1)[se]c1c(-c3cccc(N(c4ccccc4)c4cccc(-c5ncnn5-c5c(C(C)C)cccc5C(C)C)c4)n3)cccc12.

What is the InChIKey of N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine?

The InChIKey is DKWVWMSGKBACSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6Se/c1-27(2)33-17-10-18-34(28(3)4)40(33)49-42(44-26-45-49)30-13-9-16-32(25-30)48(31-14-7-6-8-15-31)39-22-12-21-38(47-39)37-20-11-19-35-36-24-23-29(5)46-43(36)50-41(35)37/h6-28H,1-5H3.

What are the key properties of N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine?

N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine has a molecular weight of 717.78 g/mol, XLogP of 10.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-6-(2-methyl-[1]benzoselenolo[2,3-b]pyridin-8-yl)-N-phenylpyridin-2-amine is sourced from PubChem (CID 140742224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).