4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C45H50Br2N6O3S2 — CID 58332556

About 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 58332556) has the molecular formula C45H50Br2N6O3S2 and a molecular weight of 946.88 g/mol. Its IUPAC name is 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 58332556
• Molecular Formula: C45H50Br2N6O3S2
• Molecular Weight: 946.88 g/mol
• Exact Mass: 944.18
• IUPAC Name: 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(Sc3nnnn3-c3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(Br)cc4C3(C)C)CC2)C(C)(C)c2cc(Br)ccc21
• InChI: InChI=1S/C45H50Br2N6O3S2/c1-6-7-11-26-51-38-22-20-33(46)29-36(38)44(2,3)40(51)24-18-31-16-17-32(42(31)57-43-48-49-50-53(43)35-14-9-8-10-15-35)19-25-41-45(4,5)37-30-34(47)21-23-39(37)52(41)27-12-13-28-58(54,55)56/h8-10,14-15,18-25,29-30H,6-7,11-13,16-17,26-28H2,1-5H3
• InChIKey: BAOBTGTUKSJRPW-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 107.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.88
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_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 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 58332556) is 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CCCCC[N+]1=C(/C=C/C2=C(Sc3nnnn3-c3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(Br)cc4C3(C)C)CC2)C(C)(C)c2cc(Br)ccc21.

What is the InChIKey of 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is BAOBTGTUKSJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Br2N6O3S2/c1-6-7-11-26-51-38-22-20-33(46)29-36(38)44(2,3)40(51)24-18-31-16-17-32(42(31)57-43-48-49-50-53(43)35-14-9-8-10-15-35)19-25-41-45(4,5)37-30-34(47)21-23-39(37)52(41)27-12-13-28-58(54,55)56/h8-10,14-15,18-25,29-30H,6-7,11-13,16-17,26-28H2,1-5H3.

What are the key properties of 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 946.88 g/mol, XLogP of 11.08, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 58332556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).