2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole

C84H108N6O6 — CID 11564409

IUPAC2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)C2
InChIInChI=1S/C84H108N6O6/c1-79(2,3)64-37-52-31-58-43-67(82(10,11)12)45-60(76(58)94-49-70-85-25-28-88(70)19)33-54-39-65(80(4,5)6)41-56(74(54)92-23)35-62-47-69(84(16,17)18)48-63(78(62)96-51-72-87-27-30-90(72)21)36-57-42-66(81(7,8)9)40-55(75(57)93-24)34-61-46-68(83(13,14)15)44-59(32-53(38-64)73(52)91-22)77(61)95-50-71-86-26-29-89(71)20/h25-30,37-48H,31-36,49-51H2,1-24H3
InChIKeyOHVXBXAKNKZHRL-UHFFFAOYSA-N
MW1297.82 g/mol
LogP18.29
Rot. Bonds12

About 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole

2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole (PubChem CID 11564409) has the molecular formula C84H108N6O6 and a molecular weight of 1297.82 g/mol. Its IUPAC name is 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole
PubChem CID11564409
Molecular FormulaC84H108N6O6
Molecular Weight1297.82 g/mol
Exact Mass1296.83
IUPAC Name2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)C2
InChIInChI=1S/C84H108N6O6/c1-79(2,3)64-37-52-31-58-43-67(82(10,11)12)45-60(76(58)94-49-70-85-25-28-88(70)19)33-54-39-65(80(4,5)6)41-56(74(54)92-23)35-62-47-69(84(16,17)18)48-63(78(62)96-51-72-87-27-30-90(72)21)36-57-42-66(81(7,8)9)40-55(75(57)93-24)34-61-46-68(83(13,14)15)44-59(32-53(38-64)73(52)91-22)77(61)95-50-71-86-26-29-89(71)20/h25-30,37-48H,31-36,49-51H2,1-24H3
InChIKeyOHVXBXAKNKZHRL-UHFFFAOYSA-N
XLogP18.29
TPSA108.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.82
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole?
The IUPAC name of 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole (CID 11564409) is 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole.
What is the SMILES notation for 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole?
The canonical SMILES for 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)C2.
What is the InChIKey of 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole?
The InChIKey is OHVXBXAKNKZHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H108N6O6/c1-79(2,3)64-37-52-31-58-43-67(82(10,11)12)45-60(76(58)94-49-70-85-25-28-88(70)19)33-54-39-65(80(4,5)6)41-56(74(54)92-23)35-62-47-69(84(16,17)18)48-63(78(62)96-51-72-87-27-30-90(72)21)36-57-42-66(81(7,8)9)40-55(75(57)93-24)34-61-46-68(83(13,14)15)44-59(32-53(38-64)73(52)91-22)77(61)95-50-71-86-26-29-89(71)20/h25-30,37-48H,31-36,49-51H2,1-24H3.
What are the key properties of 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole?
2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole has a molecular weight of 1297.82 g/mol, XLogP of 18.29, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]-1-methylimidazole is sourced from PubChem (CID 11564409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).