ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate

C43H37N5O3 — CID 150873033

About ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate

ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate (PubChem CID 150873033) has the molecular formula C43H37N5O3 and a molecular weight of 671.80 g/mol. Its IUPAC name is ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate
• PubChem CID: 150873033
• Molecular Formula: C43H37N5O3
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.29
• IUPAC Name: ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(C)nc(C)c(OC)c1-c1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H37N5O3/c1-5-51-42(49)38-29(2)44-30(3)40(50-4)39(38)32-27-25-31(26-28-32)36-23-15-16-24-37(36)41-45-46-47-48(41)43(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-28H,5H2,1-4H3
• InChIKey: KULAXJVYSLLDGK-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 92.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate (CID 150873033) is ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate is CCOC(=O)c1c(C)nc(C)c(OC)c1-c1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate?

The InChIKey is KULAXJVYSLLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N5O3/c1-5-51-42(49)38-29(2)44-30(3)40(50-4)39(38)32-27-25-31(26-28-32)36-23-15-16-24-37(36)41-45-46-47-48(41)43(33-17-9-6-10-18-33,34-19-11-7-12-20-34)35-21-13-8-14-22-35/h6-28H,5H2,1-4H3.

What are the key properties of ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate?

ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate has a molecular weight of 671.80 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 150873033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).