5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate)

C35H24Ni2S18-8 — CID 158018912

About 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate)

5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate) (PubChem CID 158018912) has the molecular formula C35H24Ni2S18-8 and a molecular weight of 1139.17 g/mol. Its IUPAC name is 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate).

Molecular Properties

• Compound Name: 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate)
• PubChem CID: 158018912
• Molecular Formula: C35H24Ni2S18-8
• Molecular Weight: 1139.17 g/mol
• Exact Mass: 1135.56
• IUPAC Name: 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate)
• SMILES: Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.Cc1ccc2c(c1)SC1(S2)Sc2ccc(C)cc2S1.S=c1sc([S-])c([S-])s1.S=c1sc([S-])c([S-])s1.[Ni].[Ni]
• InChI: InChI=1S/C15H12S4.2C7H8S2.2C3H2S5.2Ni/c1-9-3-5-11-13(7-9)18-15(16-11)17-12-6-4-10(2)8-14(12)19-15;2*1-5-2-3-6(8)7(9)4-5;2*4-1-2(5)8-3(6)7-1;;/h3-8H,1-2H3;2*2-4,8-9H,1H3;2*4-5H;;/p-8
• InChIKey: IWEIMPZSMJZESF-UHFFFAOYSA-F
• XLogP: 14.32
• TPSA: 0.00 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.17
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate)?

The IUPAC name of 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate) (CID 158018912) is 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate).

What is the SMILES notation for 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate)?

The canonical SMILES for 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate) is Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.Cc1ccc2c(c1)SC1(S2)Sc2ccc(C)cc2S1.S=c1sc([S-])c([S-])s1.S=c1sc([S-])c([S-])s1.[Ni].[Ni].

What is the InChIKey of 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate)?

The InChIKey is IWEIMPZSMJZESF-UHFFFAOYSA-F. The full InChI is InChI=1S/C15H12S4.2C7H8S2.2C3H2S5.2Ni/c1-9-3-5-11-13(7-9)18-15(16-11)17-12-6-4-10(2)8-14(12)19-15;2*1-5-2-3-6(8)7(9)4-5;2*4-1-2(5)8-3(6)7-1;;/h3-8H,1-2H3;2*2-4,8-9H,1H3;2*4-5H;;/p-8.

What are the key properties of 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate)?

5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate) has a molecular weight of 1139.17 g/mol, XLogP of 14.32, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5'-dimethyl-2,2'-spirobi[1,3-benzodithiole];bis(4-methylbenzene-1,2-dithiolate);nickel;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate) is sourced from PubChem (CID 158018912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).