5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C80H42Cl8N8O8 — CID 135066431

About 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 135066431) has the molecular formula C80H42Cl8N8O8 and a molecular weight of 1526.89 g/mol. Its IUPAC name is 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 135066431
• Molecular Formula: C80H42Cl8N8O8
• Molecular Weight: 1526.89 g/mol
• Exact Mass: 1522.06
• IUPAC Name: 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: Clc1c(Oc2ccccc2)c(Cl)c2c(c1Oc1ccccc1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(Cl)c(Oc5ccccc5)c(Cl)c(Oc5ccccc5)c41)-c1c(Cl)c(Oc4ccccc4)c(Cl)c(Oc4ccccc4)c1-3)c1c(Cl)c(Oc3ccccc3)c(Cl)c(Oc3ccccc3)c21
• InChI: InChI=1S/C80H42Cl8N8O8/c81-57-49-53(65(97-41-25-9-1-10-26-41)61(85)69(57)101-45-33-17-5-18-34-45)77-89-73(49)94-78-55-51(59(83)71(103-47-37-21-7-22-38-47)63(87)67(55)99-43-29-13-3-14-30-43)75(91-78)96-80-56-52(60(84)72(104-48-39-23-8-24-40-48)64(88)68(56)100-44-31-15-4-16-32-44)76(92-80)95-79-54-50(74(90-79)93-77)58(82)70(102-46-35-19-6-20-36-46)62(86)66(54)98-42-27-11-2-12-28-42/h1-40H,(H2,89,90,91,92,93,94,95,96)
• InChIKey: WYWCINKQVORCTE-UHFFFAOYSA-N
• XLogP: 26.43
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.89
LogP ≤ 5	26.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 135066431) is 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is Clc1c(Oc2ccccc2)c(Cl)c2c(c1Oc1ccccc1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(Cl)c(Oc5ccccc5)c(Cl)c(Oc5ccccc5)c41)-c1c(Cl)c(Oc4ccccc4)c(Cl)c(Oc4ccccc4)c1-3)c1c(Cl)c(Oc3ccccc3)c(Cl)c(Oc3ccccc3)c21.

What is the InChIKey of 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is WYWCINKQVORCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H42Cl8N8O8/c81-57-49-53(65(97-41-25-9-1-10-26-41)61(85)69(57)101-45-33-17-5-18-34-45)77-89-73(49)94-78-55-51(59(83)71(103-47-37-21-7-22-38-47)63(87)67(55)99-43-29-13-3-14-30-43)75(91-78)96-80-56-52(60(84)72(104-48-39-23-8-24-40-48)64(88)68(56)100-44-31-15-4-16-32-44)76(92-80)95-79-54-50(74(90-79)93-77)58(82)70(102-46-35-19-6-20-36-46)62(86)66(54)98-42-27-11-2-12-28-42/h1-40H,(H2,89,90,91,92,93,94,95,96).

What are the key properties of 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1526.89 g/mol, XLogP of 26.43, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 135066431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).