(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite

C58H72F9N2O2S2+ — CID 145257516

About (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite

(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite (PubChem CID 145257516) has the molecular formula C58H72F9N2O2S2+ and a molecular weight of 1064.34 g/mol. Its IUPAC name is (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite.

Molecular Properties

• Compound Name: (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite
• PubChem CID: 145257516
• Molecular Formula: C58H72F9N2O2S2+
• Molecular Weight: 1064.34 g/mol
• Exact Mass: 1063.49
• IUPAC Name: (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite
• SMILES: CCCCC(CC)CSC1=C(/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCC)c2ccc3ccccc3c2C1(C)C.CSO.FOC(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C53H67N2S.C4HF9O.CH4OS/c1-9-13-20-38(12-4)37-56-51-41(29-33-47-52(5,6)49-43-23-18-16-21-39(43)27-31-45(49)54(47)35-14-10-2)25-26-42(51)30-34-48-53(7,8)50-44-24-19-17-22-40(44)28-32-46(50)55(48)36-15-11-3;5-1(14-13)2(6,7)3(8,9)4(10,11)12;1-3-2/h16-19,21-24,27-34,38H,9-15,20,25-26,35-37H2,1-8H3;1H;2H,1H3/q+1
• InChIKey: OSSVMUBBSOEONZ-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 35.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.34
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite?

The IUPAC name of (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite (CID 145257516) is (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite.

What is the SMILES notation for (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite?

The canonical SMILES for (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite is CCCCC(CC)CSC1=C(/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)CC/C1=C\C=C1\N(CCCC)c2ccc3ccccc3c2C1(C)C.CSO.FOC(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite?

The InChIKey is OSSVMUBBSOEONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H67N2S.C4HF9O.CH4OS/c1-9-13-20-38(12-4)37-56-51-41(29-33-47-52(5,6)49-43-23-18-16-21-39(43)27-31-45(49)54(47)35-14-10-2)25-26-42(51)30-34-48-53(7,8)50-44-24-19-17-22-40(44)28-32-46(50)55(48)36-15-11-3;5-1(14-13)2(6,7)3(8,9)4(10,11)12;1-3-2/h16-19,21-24,27-34,38H,9-15,20,25-26,35-37H2,1-8H3;1H;2H,1H3/q+1;;.

What are the key properties of (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite?

(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite has a molecular weight of 1064.34 g/mol, XLogP of 18.97, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-(2-ethylhexylsulfanyl)cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;hydroxysulfanylmethane;1,2,2,3,3,4,4,4-octafluorobutyl hypofluorite is sourced from PubChem (CID 145257516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).