2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C51H63F9N4O3S4 — CID 159072515

About 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 159072515) has the molecular formula C51H63F9N4O3S4 and a molecular weight of 1079.34 g/mol. Its IUPAC name is 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 159072515
• Molecular Formula: C51H63F9N4O3S4
• Molecular Weight: 1079.34 g/mol
• Exact Mass: 1078.36
• IUPAC Name: 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CCCCC(CC)CSc1nnc(SC2=C(/C=C/C3=[N+](CCCC)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(CCCC)c3ccccc3C2(C)C)s1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C47H63N4S3.C4HF9O3S/c1-9-13-20-34(12-4)33-52-44-48-49-45(54-44)53-43-35(27-29-41-46(5,6)37-21-16-18-23-39(37)50(41)31-14-10-2)25-26-36(43)28-30-42-47(7,8)38-22-17-19-24-40(38)51(42)32-15-11-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h16-19,21-24,27-30,34H,9-15,20,25-26,31-33H2,1-8H3;(H,14,15,16)/q+1;/p-1
• InChIKey: JZVOSLKHJRLBNN-UHFFFAOYSA-M
• XLogP: 15.78
• TPSA: 89.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.34
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 159072515) is 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCC(CC)CSc1nnc(SC2=C(/C=C/C3=[N+](CCCC)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(CCCC)c3ccccc3C2(C)C)s1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is JZVOSLKHJRLBNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H63N4S3.C4HF9O3S/c1-9-13-20-34(12-4)33-52-44-48-49-45(54-44)53-43-35(27-29-41-46(5,6)37-21-16-18-23-39(37)50(41)31-14-10-2)25-26-36(43)28-30-42-47(7,8)38-22-17-19-24-40(38)51(42)32-15-11-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h16-19,21-24,27-30,34H,9-15,20,25-26,31-33H2,1-8H3;(H,14,15,16)/q+1;/p-1.

What are the key properties of 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1079.34 g/mol, XLogP of 15.78, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-5-(2-ethylhexylsulfanyl)-1,3,4-thiadiazole;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 159072515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).