methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate

C36H32N6O2 — CID 67211241

About methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate

methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate (PubChem CID 67211241) has the molecular formula C36H32N6O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate
• PubChem CID: 67211241
• Molecular Formula: C36H32N6O2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.26
• IUPAC Name: methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate
• SMILES: COC(=O)CCc1nc2c(C)cc(-c3ccccc3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1nn[nH]n1
• InChI: InChI=1S/C36H32N6O2/c1-23-18-28(25-8-4-3-5-9-25)20-32-36(23)37-34(16-17-35(43)44-2)42(32)22-24-12-15-30-27(19-24)14-13-26-10-6-7-11-29(26)31(30)21-33-38-40-41-39-33/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,38,39,40,41)/b31-21+
• InChIKey: MGYGMPQQKRAWAB-NJZRLIGZSA-N
• XLogP: 6.37
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate?

The IUPAC name of methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate (CID 67211241) is methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate.

What is the SMILES notation for methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate?

The canonical SMILES for methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate is COC(=O)CCc1nc2c(C)cc(-c3ccccc3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1nn[nH]n1.

What is the InChIKey of methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate?

The InChIKey is MGYGMPQQKRAWAB-NJZRLIGZSA-N. The full InChI is InChI=1S/C36H32N6O2/c1-23-18-28(25-8-4-3-5-9-25)20-32-36(23)37-34(16-17-35(43)44-2)42(32)22-24-12-15-30-27(19-24)14-13-26-10-6-7-11-29(26)31(30)21-33-38-40-41-39-33/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,38,39,40,41)/b31-21+.

What are the key properties of methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate?

methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate has a molecular weight of 580.69 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-methyl-6-phenyl-1-[[(2E)-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]benzimidazol-2-yl]propanoate is sourced from PubChem (CID 67211241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).