(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-dimethyl-1-pentylindole

C46H53Br2N6S+ — CID 58332491

About (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-dimethyl-1-pentylindole

(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-dimethyl-1-pentylindole (PubChem CID 58332491) has the molecular formula C46H53Br2N6S+ and a molecular weight of 881.85 g/mol. Its IUPAC name is (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-dimethyl-1-pentylindole.

Molecular Properties

• Compound Name: (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-dimethyl-1-pentylindole
• PubChem CID: 58332491
• Molecular Formula: C46H53Br2N6S+
• Molecular Weight: 881.85 g/mol
• Exact Mass: 879.24
• IUPAC Name: (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-dimethyl-1-pentylindole
• SMILES: CCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc(Br)cc4C3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2cc(Br)ccc21
• InChI: InChI=1S/C46H53Br2N6S/c1-7-9-14-28-52-39-24-22-34(47)30-37(39)45(3,4)41(52)26-20-32-18-19-33(43(32)55-44-49-50-51-54(44)36-16-12-11-13-17-36)21-27-42-46(5,6)38-31-35(48)23-25-40(38)53(42)29-15-10-8-2/h11-13,16-17,20-27,30-31H,7-10,14-15,18-19,28-29H2,1-6H3/q+1
• InChIKey: YXEZUZRJDSBWGL-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 49.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.85
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-dimethyl-1-pentylindole?

The IUPAC name of (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-dimethyl-1-pentylindole (CID 58332491) is (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-dimethyl-1-pentylindole.

What is the SMILES notation for (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-dimethyl-1-pentylindole?

The canonical SMILES for (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-dimethyl-1-pentylindole is CCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc(Br)cc4C3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2cc(Br)ccc21.

What is the InChIKey of (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-dimethyl-1-pentylindole?

The InChIKey is YXEZUZRJDSBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53Br2N6S/c1-7-9-14-28-52-39-24-22-34(47)30-37(39)45(3,4)41(52)26-20-32-18-19-33(43(32)55-44-49-50-51-54(44)36-16-12-11-13-17-36)21-27-42-46(5,6)38-31-35(48)23-25-40(38)53(42)29-15-10-8-2/h11-13,16-17,20-27,30-31H,7-10,14-15,18-19,28-29H2,1-6H3/q+1.

What are the key properties of (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-dimethyl-1-pentylindole?

(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-dimethyl-1-pentylindole has a molecular weight of 881.85 g/mol, XLogP of 12.95, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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-dimethyl-1-pentylindole is sourced from PubChem (CID 58332491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).