6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid

C35H34N10O4 — CID 59342930

About 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid

6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid (PubChem CID 59342930) has the molecular formula C35H34N10O4 and a molecular weight of 658.72 g/mol. Its IUPAC name is 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid
• PubChem CID: 59342930
• Molecular Formula: C35H34N10O4
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.28
• IUPAC Name: 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)c1ncn(-c2cccc(C(c3cccc(C(=O)O)n3)(c3cccc(C(=O)O)n3)c3cccc(-n4cnc(C(C)(C)C)n4)n3)n2)n1
• InChI: InChI=1S/C35H34N10O4/c1-33(2,3)31-36-19-44(42-31)27-17-9-15-25(40-27)35(23-13-7-11-21(38-23)29(46)47,24-14-8-12-22(39-24)30(48)49)26-16-10-18-28(41-26)45-20-37-32(43-45)34(4,5)6/h7-20H,1-6H3,(H,46,47)(H,48,49)
• InChIKey: JBOCLPLHDGOHTG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 187.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid (CID 59342930) is 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid is CC(C)(C)c1ncn(-c2cccc(C(c3cccc(C(=O)O)n3)(c3cccc(C(=O)O)n3)c3cccc(-n4cnc(C(C)(C)C)n4)n3)n2)n1.

What is the InChIKey of 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid?

The InChIKey is JBOCLPLHDGOHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N10O4/c1-33(2,3)31-36-19-44(42-31)27-17-9-15-25(40-27)35(23-13-7-11-21(38-23)29(46)47,24-14-8-12-22(39-24)30(48)49)26-16-10-18-28(41-26)45-20-37-32(43-45)34(4,5)6/h7-20H,1-6H3,(H,46,47)(H,48,49).

What are the key properties of 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid?

6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid has a molecular weight of 658.72 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis[6-(3-tert-butyl-1,2,4-triazol-1-yl)-2-pyridinyl]-(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59342930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).