(2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole

C57H61Cl2N2OS+ — CID 144836989

About (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole

(2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole (PubChem CID 144836989) has the molecular formula C57H61Cl2N2OS+ and a molecular weight of 893.10 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole
• PubChem CID: 144836989
• Molecular Formula: C57H61Cl2N2OS+
• Molecular Weight: 893.10 g/mol
• Exact Mass: 891.39
• IUPAC Name: (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole
• SMILES: CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2Oc2c(C)cc(Sc3c(C)cc(Cl)cc3Cc3cccc(Cl)c3)cc2C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C57H61Cl2N2OS/c1-12-60-49-23-17-35(3)27-47(49)56(8,9)51(60)25-21-41-19-20-42(22-26-52-57(10,11)48-28-36(4)18-24-50(48)61(52)13-2)54(41)62-53-37(5)30-46(31-38(53)6)63-55-39(7)29-45(59)34-43(55)32-40-15-14-16-44(58)33-40/h14-18,21-31,33-34H,12-13,19-20,32H2,1-11H3/q+1
• InChIKey: NSVHTCPNNXKRLF-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 15.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.10
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole?

The IUPAC name of (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole (CID 144836989) is (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole?

The canonical SMILES for (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2Oc2c(C)cc(Sc3c(C)cc(Cl)cc3Cc3cccc(Cl)c3)cc2C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole?

The InChIKey is NSVHTCPNNXKRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61Cl2N2OS/c1-12-60-49-23-17-35(3)27-47(49)56(8,9)51(60)25-21-41-19-20-42(22-26-52-57(10,11)48-28-36(4)18-24-50(48)61(52)13-2)54(41)62-53-37(5)30-46(31-38(53)6)63-55-39(7)29-45(59)34-43(55)32-40-15-14-16-44(58)33-40/h14-18,21-31,33-34H,12-13,19-20,32H2,1-11H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole?

(2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole has a molecular weight of 893.10 g/mol, XLogP of 15.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-[4-[4-chloro-2-[(3-chlorophenyl)methyl]-6-methylphenyl]sulfanyl-2,6-dimethylphenoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole is sourced from PubChem (CID 144836989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).