chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane

C64H83Br2ClS4Zn — CID 159204517

About chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane

chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane (PubChem CID 159204517) has the molecular formula C64H83Br2ClS4Zn and a molecular weight of 1241.29 g/mol. Its IUPAC name is chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane.

Molecular Properties

• Compound Name: chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane
• PubChem CID: 159204517
• Molecular Formula: C64H83Br2ClS4Zn
• Molecular Weight: 1241.29 g/mol
• Exact Mass: 1236.27
• IUPAC Name: chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane
• SMILES: Brc1cc2cc3c(ccc4cc5sc(Br)cc5cc43)cc2s1.C.C.C.C.CCCCCCCCc1cc2cc3c(ccc4cc5sc(CCCCCCCC)cc5cc43)cc2s1.Cl[Zn+].[CH2-]CCCCCCC
• InChI: InChI=1S/C34H42S2.C18H8Br2S2.C8H17.4CH4.ClH.Zn/c1-3-5-7-9-11-13-15-29-19-27-21-31-25(23-33(27)35-29)17-18-26-24-34-28(22-32(26)31)20-30(36-34)16-14-12-10-8-6-4-2;19-17-7-11-3-13-9(5-15(11)21-17)1-2-10-6-16-12(4-14(10)13)8-18(20)22-16;1-3-5-7-8-6-4-2;;;;;;/h17-24H,3-16H2,1-2H3;1-8H;1,3-8H2,2H3;4*1H4;1H;/q;;-1;;;;;;+2/p-1
• InChIKey: KPSAPSLVJLPXAM-UHFFFAOYSA-M
• XLogP: 26.59
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.29
LogP ≤ 5	26.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane?

The IUPAC name of chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane (CID 159204517) is chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane.

What is the SMILES notation for chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane?

The canonical SMILES for chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane is Brc1cc2cc3c(ccc4cc5sc(Br)cc5cc43)cc2s1.C.C.C.C.CCCCCCCCc1cc2cc3c(ccc4cc5sc(CCCCCCCC)cc5cc43)cc2s1.Cl[Zn+].[CH2-]CCCCCCC.

What is the InChIKey of chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane?

The InChIKey is KPSAPSLVJLPXAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H42S2.C18H8Br2S2.C8H17.4CH4.ClH.Zn/c1-3-5-7-9-11-13-15-29-19-27-21-31-25(23-33(27)35-29)17-18-26-24-34-28(22-32(26)31)20-30(36-34)16-14-12-10-8-6-4-2;19-17-7-11-3-13-9(5-15(11)21-17)1-2-10-6-16-12(4-14(10)13)8-18(20)22-16;1-3-5-7-8-6-4-2;;;;;;/h17-24H,3-16H2,1-2H3;1-8H;1,3-8H2,2H3;4*1H4;1H;/q;;-1;;;;;;+2/p-1.

What are the key properties of chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane?

chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane has a molecular weight of 1241.29 g/mol, XLogP of 26.59, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane is sourced from PubChem (CID 159204517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).