2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)oxy]-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]oxy]-1-methylimidazole

C81H102N6O6 — CID 139261267

IUPAC2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)oxy]-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]oxy]-1-methylimidazole
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)C2
InChIInChI=1S/C81H102N6O6/c1-76(2,3)61-37-49-31-55-43-64(79(10,11)12)45-57(70(55)91-73-82-25-28-85(73)19)33-51-39-62(77(4,5)6)41-53(68(51)89-23)35-59-47-66(81(16,17)18)48-60(72(59)93-75-84-27-30-87(75)21)36-54-42-63(78(7,8)9)40-52(69(54)90-24)34-58-46-65(80(13,14)15)44-56(32-50(38-61)67(49)88-22)71(58)92-74-83-26-29-86(74)20/h25-30,37-48H,31-36H2,1-24H3
InChIKeyBPCPYIRPJPKVAZ-UHFFFAOYSA-N
MW1255.74 g/mol
LogP18.93
Rot. Bonds9

About 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)oxy]-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]oxy]-1-methylimidazole

2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)oxy]-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]oxy]-1-methylimidazole (PubChem CID 139261267) has the molecular formula C81H102N6O6 and a molecular weight of 1255.74 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)oxy]-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]oxy]-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)oxy]-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]oxy]-1-methylimidazole
PubChem CID139261267
Molecular FormulaC81H102N6O6
Molecular Weight1255.74 g/mol
Exact Mass1254.79
IUPAC Name2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)oxy]-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]oxy]-1-methylimidazole
SMILESCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)C2
InChIInChI=1S/C81H102N6O6/c1-76(2,3)61-37-49-31-55-43-64(79(10,11)12)45-57(70(55)91-73-82-25-28-85(73)19)33-51-39-62(77(4,5)6)41-53(68(51)89-23)35-59-47-66(81(16,17)18)48-60(72(59)93-75-84-27-30-87(75)21)36-54-42-63(78(7,8)9)40-52(69(54)90-24)34-58-46-65(80(13,14)15)44-56(32-50(38-61)67(49)88-22)71(58)92-74-83-26-29-86(74)20/h25-30,37-48H,31-36H2,1-24H3
InChIKeyBPCPYIRPJPKVAZ-UHFFFAOYSA-N
XLogP18.93
TPSA108.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.74
LogP ≤ 518.93
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)oxy]-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]oxy]-1-methylimidazole with MolForge

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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)oxy]-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]oxy]-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)oxy]-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]oxy]-1-methylimidazole (CID 139261267) is 2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)oxy]-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]oxy]-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)oxy]-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]oxy]-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)oxy]-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]oxy]-1-methylimidazole is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1Oc1nccn1C)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)oxy]-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]oxy]-1-methylimidazole?
The InChIKey is BPCPYIRPJPKVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H102N6O6/c1-76(2,3)61-37-49-31-55-43-64(79(10,11)12)45-57(70(55)91-73-82-25-28-85(73)19)33-51-39-62(77(4,5)6)41-53(68(51)89-23)35-59-47-66(81(16,17)18)48-60(72(59)93-75-84-27-30-87(75)21)36-54-42-63(78(7,8)9)40-52(69(54)90-24)34-58-46-65(80(13,14)15)44-56(32-50(38-61)67(49)88-22)71(58)92-74-83-26-29-86(74)20/h25-30,37-48H,31-36H2,1-24H3.
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)oxy]-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]oxy]-1-methylimidazole?
2-[[5,11,17,23,29,35-hexatert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)oxy]-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]oxy]-1-methylimidazole has a molecular weight of 1255.74 g/mol, XLogP of 18.93, 9 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)oxy]-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]oxy]-1-methylimidazole is sourced from PubChem (CID 139261267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).