5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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

C64H38Cl12N8O12 — CID 162185975

IUPAC5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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
SMILESCOc1ccc(Oc2c(Cl)c(Cl)c3c(c2Cl)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2c(Cl)c(Cl)c(Oc6ccc(OC)cc6OC)c(Cl)c52)-c2c(Cl)c(Cl)c(Oc5ccc(OC)cc5OC)c(Cl)c2-4)c2c(Cl)c(Cl)c(Oc4ccc(OC)cc4OC)c(Cl)c32)c(OC)c1
InChIInChI=1S/C64H38Cl12N8O12/c1-85-21-9-13-25(29(17-21)89-5)93-53-45(69)37-33(41(65)49(53)73)57-77-61(37)81-58-34-38(46(70)54(50(74)42(34)66)94-26-14-10-22(86-2)18-30(26)90-6)63(78-58)83-60-36-40(48(72)56(52(76)44(36)68)96-28-16-12-24(88-4)20-32(28)92-8)64(80-60)84-59-35-39(62(79-59)82-57)47(71)55(51(75)43(35)67)95-27-15-11-23(87-3)19-31(27)91-7/h9-20H,1-8H3,(H2,77,78,79,80,81,82,83,84)
InChIKeyRZXNNSWNHQILNM-UHFFFAOYSA-N
MW1536.49 g/mol
LogP21.95
Rot. Bonds16

About 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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

5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 162185975) has the molecular formula C64H38Cl12N8O12 and a molecular weight of 1536.49 g/mol. Its IUPAC name is 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 Name5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 CID162185975
Molecular FormulaC64H38Cl12N8O12
Molecular Weight1536.49 g/mol
Exact Mass1529.89
IUPAC Name5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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
SMILESCOc1ccc(Oc2c(Cl)c(Cl)c3c(c2Cl)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2c(Cl)c(Cl)c(Oc6ccc(OC)cc6OC)c(Cl)c52)-c2c(Cl)c(Cl)c(Oc5ccc(OC)cc5OC)c(Cl)c2-4)c2c(Cl)c(Cl)c(Oc4ccc(OC)cc4OC)c(Cl)c32)c(OC)c1
InChIInChI=1S/C64H38Cl12N8O12/c1-85-21-9-13-25(29(17-21)89-5)93-53-45(69)37-33(41(65)49(53)73)57-77-61(37)81-58-34-38(46(70)54(50(74)42(34)66)94-26-14-10-22(86-2)18-30(26)90-6)63(78-58)83-60-36-40(48(72)56(52(76)44(36)68)96-28-16-12-24(88-4)20-32(28)92-8)64(80-60)84-59-35-39(62(79-59)82-57)47(71)55(51(75)43(35)67)95-27-15-11-23(87-3)19-31(27)91-7/h9-20H,1-8H3,(H2,77,78,79,80,81,82,83,84)
InChIKeyRZXNNSWNHQILNM-UHFFFAOYSA-N
XLogP21.95
TPSA219.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.49
LogP ≤ 521.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 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 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 162185975) is 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 COc1ccc(Oc2c(Cl)c(Cl)c3c(c2Cl)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2c(Cl)c(Cl)c(Oc6ccc(OC)cc6OC)c(Cl)c52)-c2c(Cl)c(Cl)c(Oc5ccc(OC)cc5OC)c(Cl)c2-4)c2c(Cl)c(Cl)c(Oc4ccc(OC)cc4OC)c(Cl)c32)c(OC)c1.
What is the InChIKey of 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 RZXNNSWNHQILNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38Cl12N8O12/c1-85-21-9-13-25(29(17-21)89-5)93-53-45(69)37-33(41(65)49(53)73)57-77-61(37)81-58-34-38(46(70)54(50(74)42(34)66)94-26-14-10-22(86-2)18-30(26)90-6)63(78-58)83-60-36-40(48(72)56(52(76)44(36)68)96-28-16-12-24(88-4)20-32(28)92-8)64(80-60)84-59-35-39(62(79-59)82-57)47(71)55(51(75)43(35)67)95-27-15-11-23(87-3)19-31(27)91-7/h9-20H,1-8H3,(H2,77,78,79,80,81,82,83,84).
What are the key properties of 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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?
5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 1536.49 g/mol, XLogP of 21.95, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetrakis(2,4-dimethoxyphenoxy)-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 162185975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).