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

C68H38Cl12N8O10 — CID 145179793

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

5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 145179793) has the molecular formula C68H38Cl12N8O10 and a molecular weight of 1552.53 g/mol. Its IUPAC name is 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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: 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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: 145179793
• Molecular Formula: C68H38Cl12N8O10
• Molecular Weight: 1552.53 g/mol
• Exact Mass: 1545.90
• IUPAC Name: 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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: COc1cccc(OC)c1Oc1c(Cl)c(Cl)c2c(c1Cl)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(Cl)c(Cl)c(Oc5c(OC)cccc5OC)c(Cl)c41)-c1c(Cl)c(Cl)c(Oc4ccccc4-c4ccccc4)c(Cl)c1-3)c1c(Cl)c(Oc3c(OC)cccc3OC)c(Cl)c(Cl)c21
• InChI: InChI=1S/C68H38Cl12N8O10/c1-89-28-19-12-20-29(90-2)54(28)96-58-47(74)39-35(43(70)51(58)78)61-81-62-36-41(49(76)60(52(79)44(36)71)98-56-32(93-5)23-14-24-33(56)94-6)68(83-62)88-65-38-34(42(69)50(77)57(46(38)73)95-27-18-11-10-17-26(27)25-15-8-7-9-16-25)63(84-65)85-67-40-37(64(87-67)86-66(39)82-61)45(72)53(80)59(48(40)75)97-55-30(91-3)21-13-22-31(55)92-4/h7-24H,1-6H3,(H2,81,82,83,84,85,86,87,88)
• InChIKey: QOROBUWOALSBQM-UHFFFAOYSA-N
• XLogP: 23.60
• TPSA: 201.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.53
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 145179793) is 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 COc1cccc(OC)c1Oc1c(Cl)c(Cl)c2c(c1Cl)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(Cl)c(Cl)c(Oc5c(OC)cccc5OC)c(Cl)c41)-c1c(Cl)c(Cl)c(Oc4ccccc4-c4ccccc4)c(Cl)c1-3)c1c(Cl)c(Oc3c(OC)cccc3OC)c(Cl)c(Cl)c21.

What is the InChIKey of 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 QOROBUWOALSBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38Cl12N8O10/c1-89-28-19-12-20-29(90-2)54(28)96-58-47(74)39-35(43(70)51(58)78)61-81-62-36-41(49(76)60(52(79)44(36)71)98-56-32(93-5)23-14-24-33(56)94-6)68(83-62)88-65-38-34(42(69)50(77)57(46(38)73)95-27-18-11-10-17-26(27)25-15-8-7-9-16-25)63(84-65)85-67-40-37(64(87-67)86-66(39)82-61)45(72)53(80)59(48(40)75)97-55-30(91-3)21-13-22-31(55)92-4/h7-24H,1-6H3,(H2,81,82,83,84,85,86,87,88).

What are the key properties of 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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?

5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 1552.53 g/mol, XLogP of 23.60, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,8,14,15,17,23,25,26,32,33,35-dodecachloro-7,24,34-tris(2,6-dimethoxyphenoxy)-16-(2-phenylphenoxy)-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 145179793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).