6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate

C63H68N4O7 — CID 162288820

IUPAC6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2[nH]c(-c3cc4ccc3CCc3ccc(cc3-c3nc(-c5ccc(OC)c(C)c5)c(-c5ccc(OC)c(OC)c5)[nH]3)CC4)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C63H68N4O7/c1-9-63(3,4)62(68)74-35-13-11-10-12-34-73-50-30-24-46(25-31-50)57-56(45-22-28-49(69-5)29-23-45)64-60(65-57)51-37-41-14-15-42-17-19-44(21-20-43(51)18-16-41)52(38-42)61-66-58(47-26-32-53(70-6)40(2)36-47)59(67-61)48-27-33-54(71-7)55(39-48)72-8/h16-19,22-33,36-39H,9-15,20-21,34-35H2,1-8H3,(H,64,65)(H,66,67)
InChIKeyLJIXZEIHZUNHGE-UHFFFAOYSA-N
MW993.26 g/mol
LogP14.28
Rot. Bonds20

About 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate

6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate (PubChem CID 162288820) has the molecular formula C63H68N4O7 and a molecular weight of 993.26 g/mol. Its IUPAC name is 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate
PubChem CID162288820
Molecular FormulaC63H68N4O7
Molecular Weight993.26 g/mol
Exact Mass992.51
IUPAC Name6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2[nH]c(-c3cc4ccc3CCc3ccc(cc3-c3nc(-c5ccc(OC)c(C)c5)c(-c5ccc(OC)c(OC)c5)[nH]3)CC4)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C63H68N4O7/c1-9-63(3,4)62(68)74-35-13-11-10-12-34-73-50-30-24-46(25-31-50)57-56(45-22-28-49(69-5)29-23-45)64-60(65-57)51-37-41-14-15-42-17-19-44(21-20-43(51)18-16-41)52(38-42)61-66-58(47-26-32-53(70-6)40(2)36-47)59(67-61)48-27-33-54(71-7)55(39-48)72-8/h16-19,22-33,36-39H,9-15,20-21,34-35H2,1-8H3,(H,64,65)(H,66,67)
InChIKeyLJIXZEIHZUNHGE-UHFFFAOYSA-N
XLogP14.28
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.26
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate?
The IUPAC name of 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate (CID 162288820) is 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate?
The canonical SMILES for 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2[nH]c(-c3cc4ccc3CCc3ccc(cc3-c3nc(-c5ccc(OC)c(C)c5)c(-c5ccc(OC)c(OC)c5)[nH]3)CC4)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate?
The InChIKey is LJIXZEIHZUNHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68N4O7/c1-9-63(3,4)62(68)74-35-13-11-10-12-34-73-50-30-24-46(25-31-50)57-56(45-22-28-49(69-5)29-23-45)64-60(65-57)51-37-41-14-15-42-17-19-44(21-20-43(51)18-16-41)52(38-42)61-66-58(47-26-32-53(70-6)40(2)36-47)59(67-61)48-27-33-54(71-7)55(39-48)72-8/h16-19,22-33,36-39H,9-15,20-21,34-35H2,1-8H3,(H,64,65)(H,66,67).
What are the key properties of 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate?
6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate has a molecular weight of 993.26 g/mol, XLogP of 14.28, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[12-[5-(3,4-dimethoxyphenyl)-4-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenoxy]hexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162288820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).