[4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C88H92N12O6 — CID 76689629

About [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

[4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 76689629) has the molecular formula C88H92N12O6 and a molecular weight of 1413.78 g/mol. Its IUPAC name is [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 76689629
• Molecular Formula: C88H92N12O6
• Molecular Weight: 1413.78 g/mol
• Exact Mass: 1412.73
• IUPAC Name: [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC3CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC4=C(C)CC(OC(=O)c5cccc6nc(OCC)n(Cc7ccc(-c8ccccc8-c8nnn[nH]8)cc7)c56)CC4(C)C)C(C)(C)C3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
• InChI: InChI=1S/C88H92N12O6/c1-13-103-85-89-77-37-23-35-73(79(77)99(85)55-63-41-45-65(46-42-63)69-31-17-19-33-71(69)81-91-95-96-92-81)83(101)105-67-51-61(7)75(87(9,10)53-67)49-39-59(5)29-21-27-57(3)25-15-16-26-58(4)28-22-30-60(6)40-50-76-62(8)52-68(54-88(76,11)12)106-84(102)74-36-24-38-78-80(74)100(86(90-78)104-14-2)56-64-43-47-66(48-44-64)70-32-18-20-34-72(70)82-93-97-98-94-82/h15-50,67-68H,13-14,51-56H2,1-12H3,(H,91,92,95,96)(H,93,94,97,98)
• InChIKey: MDJYYHGWNXNJHP-UHFFFAOYSA-N
• XLogP: 19.56
• TPSA: 215.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.78
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 76689629) is [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC3CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC4=C(C)CC(OC(=O)c5cccc6nc(OCC)n(Cc7ccc(-c8ccccc8-c8nnn[nH]8)cc7)c56)CC4(C)C)C(C)(C)C3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1.

What is the InChIKey of [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is MDJYYHGWNXNJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H92N12O6/c1-13-103-85-89-77-37-23-35-73(79(77)99(85)55-63-41-45-65(46-42-63)69-31-17-19-33-71(69)81-91-95-96-92-81)83(101)105-67-51-61(7)75(87(9,10)53-67)49-39-59(5)29-21-27-57(3)25-15-16-26-58(4)28-22-30-60(6)40-50-76-62(8)52-68(54-88(76,11)12)106-84(102)74-36-24-38-78-80(74)100(86(90-78)104-14-2)56-64-43-47-66(48-44-64)70-32-18-20-34-72(70)82-93-97-98-94-82/h15-50,67-68H,13-14,51-56H2,1-12H3,(H,91,92,95,96)(H,93,94,97,98).

What are the key properties of [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

[4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 1413.78 g/mol, XLogP of 19.56, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[18-[4-[2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 76689629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).