5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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

C33H3Cl16N7 — CID 169283884

About 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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 169283884) has the molecular formula C33H3Cl16N7 and a molecular weight of 1064.68 g/mol. Its IUPAC name is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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: 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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: 169283884
• Molecular Formula: C33H3Cl16N7
• Molecular Weight: 1064.68 g/mol
• Exact Mass: 1056.55
• IUPAC Name: 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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(Cl)c(Cl)c2c(c1Cl)-c1cc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1c(Cl)c(Cl)c(Cl)c(Cl)c51)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1-4)c1c(Cl)c(Cl)c(Cl)c(Cl)c31
• InChI: InChI=1S/C33H3Cl16N7/c34-12-4-2-1-3-5-7(15(37)23(45)21(43)13(5)35)29(51-3)53-31-9-11(19(41)27(49)25(47)17(9)39)33(55-31)56-32-10-8(16(38)24(46)26(48)18(10)40)30(54-32)52-28(50-2)6(4)14(36)22(44)20(12)42/h1H,(H2,50,51,52,53,54,55,56)
• InChIKey: BABQFQGXKOBTQB-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.68
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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 169283884) is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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(Cl)c(Cl)c2c(c1Cl)-c1cc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1c(Cl)c(Cl)c(Cl)c(Cl)c51)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1-4)c1c(Cl)c(Cl)c(Cl)c(Cl)c31.

What is the InChIKey of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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 BABQFQGXKOBTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H3Cl16N7/c34-12-4-2-1-3-5-7(15(37)23(45)21(43)13(5)35)29(51-3)53-31-9-11(19(41)27(49)25(47)17(9)39)33(55-31)56-32-10-8(16(38)24(46)26(48)18(10)40)30(54-32)52-28(50-2)6(4)14(36)22(44)20(12)42/h1H,(H2,50,51,52,53,54,55,56).

What are the key properties of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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?

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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 1064.68 g/mol, XLogP of 17.93, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,37,38,39,40-heptazanonacyclo[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 169283884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).