2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide

C47H46N6O2 — CID 57236522

About 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide

2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide (PubChem CID 57236522) has the molecular formula C47H46N6O2 and a molecular weight of 726.93 g/mol. Its IUPAC name is 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide
• PubChem CID: 57236522
• Molecular Formula: C47H46N6O2
• Molecular Weight: 726.93 g/mol
• Exact Mass: 726.37
• IUPAC Name: 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide
• SMILES: CCCCc1cc(OCc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c(C(N)=O)c(CCCC)n1
• InChI: InChI=1S/C47H46N6O2/c1-3-5-24-39-32-43(44(45(48)54)42(49-39)27-6-4-2)55-33-34-28-30-35(31-29-34)40-25-16-17-26-41(40)46-50-52-53(51-46)47(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h7-23,25-26,28-32H,3-6,24,27,33H2,1-2H3,(H2,48,54)
• InChIKey: SGMSDCQLURJLRU-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 108.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.93
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide?

The IUPAC name of 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide (CID 57236522) is 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide.

What is the SMILES notation for 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide?

The canonical SMILES for 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide is CCCCc1cc(OCc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c(C(N)=O)c(CCCC)n1.

What is the InChIKey of 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide?

The InChIKey is SGMSDCQLURJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N6O2/c1-3-5-24-39-32-43(44(45(48)54)42(49-39)27-6-4-2)55-33-34-28-30-35(31-29-34)40-25-16-17-26-41(40)46-50-52-53(51-46)47(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h7-23,25-26,28-32H,3-6,24,27,33H2,1-2H3,(H2,48,54).

What are the key properties of 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide?

2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide has a molecular weight of 726.93 g/mol, XLogP of 9.61, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide is sourced from PubChem (CID 57236522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).