1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole

C72H72N12O6 — CID 46911631

About 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole

1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole (PubChem CID 46911631) has the molecular formula C72H72N12O6 and a molecular weight of 1201.45 g/mol. Its IUPAC name is 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole.

Molecular Properties

• Compound Name: 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole
• PubChem CID: 46911631
• Molecular Formula: C72H72N12O6
• Molecular Weight: 1201.45 g/mol
• Exact Mass: 1200.57
• IUPAC Name: 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole
• SMILES: COc1c2cc(Cn3ccnc3)cc1Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)C2
• InChI: InChI=1S/C72H72N12O6/c1-85-67-55-19-49(37-79-13-7-73-43-79)20-56(67)32-58-22-51(39-81-15-9-75-45-81)24-60(69(58)87-3)34-62-26-53(41-83-17-11-77-47-83)28-64(71(62)89-5)36-66-30-54(42-84-18-12-78-48-84)29-65(72(66)90-6)35-63-27-52(40-82-16-10-76-46-82)25-61(70(63)88-4)33-59-23-50(38-80-14-8-74-44-80)21-57(31-55)68(59)86-2/h7-30,43-48H,31-42H2,1-6H3
• InChIKey: AVSPBIBCLZDBBS-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 162.30 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.45
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole?

The IUPAC name of 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole (CID 46911631) is 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole.

What is the SMILES notation for 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole?

The canonical SMILES for 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole is COc1c2cc(Cn3ccnc3)cc1Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)Cc1cc(Cn3ccnc3)cc(c1OC)C2.

What is the InChIKey of 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole?

The InChIKey is AVSPBIBCLZDBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N12O6/c1-85-67-55-19-49(37-79-13-7-73-43-79)20-56(67)32-58-22-51(39-81-15-9-75-45-81)24-60(69(58)87-3)34-62-26-53(41-83-17-11-77-47-83)28-64(71(62)89-5)36-66-30-54(42-84-18-12-78-48-84)29-65(72(66)90-6)35-63-27-52(40-82-16-10-76-46-82)25-61(70(63)88-4)33-59-23-50(38-80-14-8-74-44-80)21-57(31-55)68(59)86-2/h7-30,43-48H,31-42H2,1-6H3.

What are the key properties of 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole?

1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole has a molecular weight of 1201.45 g/mol, XLogP of 11.07, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[11,17,23,29,35-pentakis(imidazol-1-ylmethyl)-37,38,39,40,41,42-hexamethoxy-5-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]methyl]imidazole is sourced from PubChem (CID 46911631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).