methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate

C36H31N3O2 — CID 67210402

About methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate

methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate (PubChem CID 67210402) has the molecular formula C36H31N3O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate
• PubChem CID: 67210402
• Molecular Formula: C36H31N3O2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.24
• IUPAC Name: methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate
• SMILES: COC(=O)CCc1nc2c(C)cc(-c3ccccc3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N
• InChI: InChI=1S/C36H31N3O2/c1-24-20-29(26-8-4-3-5-9-26)22-33-36(24)38-34(16-17-35(40)41-2)39(33)23-25-12-15-31-28(21-25)14-13-27-10-6-7-11-30(27)32(31)18-19-37/h3-12,15,18,20-22H,13-14,16-17,23H2,1-2H3/b32-18+
• InChIKey: PNOFIAVJRHGQDC-KCSSXMTESA-N
• XLogP: 7.22
• TPSA: 67.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate?

The IUPAC name of methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate (CID 67210402) is methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate.

What is the SMILES notation for methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate?

The canonical SMILES for methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate is COC(=O)CCc1nc2c(C)cc(-c3ccccc3)cc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\C#N.

What is the InChIKey of methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate?

The InChIKey is PNOFIAVJRHGQDC-KCSSXMTESA-N. The full InChI is InChI=1S/C36H31N3O2/c1-24-20-29(26-8-4-3-5-9-26)22-33-36(24)38-34(16-17-35(40)41-2)39(33)23-25-12-15-31-28(21-25)14-13-27-10-6-7-11-30(27)32(31)18-19-37/h3-12,15,18,20-22H,13-14,16-17,23H2,1-2H3/b32-18+.

What are the key properties of methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate?

methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate has a molecular weight of 537.66 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[[(2E)-2-(cyanomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-4-methyl-6-phenylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 67210402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).