3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid

C47H78N4O8Si4 — CID 174048850

About 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid

3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid (PubChem CID 174048850) has the molecular formula C47H78N4O8Si4 and a molecular weight of 939.50 g/mol. Its IUPAC name is 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid
• PubChem CID: 174048850
• Molecular Formula: C47H78N4O8Si4
• Molecular Weight: 939.50 g/mol
• Exact Mass: 938.49
• IUPAC Name: 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid
• SMILES: CC(C)(C)[Si](C)(C)OCc1cc(C(=O)Nc2cc(NC(=O)c3cc(CO[Si](C)(C)C(C)(C)C)nc(CO[Si](C)(C)C(C)(C)C)c3)cc(C(=O)O)c2)cc(CO[Si](C)(C)C(C)(C)C)n1
• InChI: InChI=1S/C47H78N4O8Si4/c1-44(2,3)60(13,14)56-28-37-21-32(22-38(48-37)29-57-61(15,16)45(4,5)6)41(52)50-35-25-34(43(54)55)26-36(27-35)51-42(53)33-23-39(30-58-62(17,18)46(7,8)9)49-40(24-33)31-59-63(19,20)47(10,11)12/h21-27H,28-31H2,1-20H3,(H,50,52)(H,51,53)(H,54,55)
• InChIKey: COEBIUISSXIZOX-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 158.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.50
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid?

The IUPAC name of 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid (CID 174048850) is 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid?

The canonical SMILES for 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid is CC(C)(C)[Si](C)(C)OCc1cc(C(=O)Nc2cc(NC(=O)c3cc(CO[Si](C)(C)C(C)(C)C)nc(CO[Si](C)(C)C(C)(C)C)c3)cc(C(=O)O)c2)cc(CO[Si](C)(C)C(C)(C)C)n1.

What is the InChIKey of 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid?

The InChIKey is COEBIUISSXIZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78N4O8Si4/c1-44(2,3)60(13,14)56-28-37-21-32(22-38(48-37)29-57-61(15,16)45(4,5)6)41(52)50-35-25-34(43(54)55)26-36(27-35)51-42(53)33-23-39(30-58-62(17,18)46(7,8)9)49-40(24-33)31-59-63(19,20)47(10,11)12/h21-27H,28-31H2,1-20H3,(H,50,52)(H,51,53)(H,54,55).

What are the key properties of 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid?

3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid has a molecular weight of 939.50 g/mol, XLogP of 12.77, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[[2,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 174048850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).