4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate

C47H48Cl2N3O6S2- — CID 59986177

About 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate

4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate (PubChem CID 59986177) has the molecular formula C47H48Cl2N3O6S2- and a molecular weight of 885.96 g/mol. Its IUPAC name is 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate
• PubChem CID: 59986177
• Molecular Formula: C47H48Cl2N3O6S2-
• Molecular Weight: 885.96 g/mol
• Exact Mass: 884.24
• IUPAC Name: 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)/C(=C\C=C2/CC/C(=C\C=C3/Cc4cc(Cl)ccc4N3CCCCS(=O)(=O)[O-])C2=[N+](c2ccccc2)c2ccccc2)N(CCCCS(=O)(=O)[O-])c2ccc(Cl)cc21
• InChI: InChI=1S/C47H49Cl2N3O6S2/c1-47(2)42-33-38(49)22-25-44(42)51(28-10-12-30-60(56,57)58)45(47)26-20-35-18-17-34(46(35)52(39-13-5-3-6-14-39)40-15-7-4-8-16-40)19-23-41-32-36-31-37(48)21-24-43(36)50(41)27-9-11-29-59(53,54)55/h3-8,13-16,19-26,31,33H,9-12,17-18,27-30,32H2,1-2H3,(H-,53,54,55,56,57,58)/p-1
• InChIKey: YHYGCTRNQHVZEH-UHFFFAOYSA-M
• XLogP: 10.19
• TPSA: 123.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.96
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate (CID 59986177) is 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate is CC1(C)/C(=C\C=C2/CC/C(=C\C=C3/Cc4cc(Cl)ccc4N3CCCCS(=O)(=O)[O-])C2=[N+](c2ccccc2)c2ccccc2)N(CCCCS(=O)(=O)[O-])c2ccc(Cl)cc21.

What is the InChIKey of 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate?

The InChIKey is YHYGCTRNQHVZEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H49Cl2N3O6S2/c1-47(2)42-33-38(49)22-25-44(42)51(28-10-12-30-60(56,57)58)45(47)26-20-35-18-17-34(46(35)52(39-13-5-3-6-14-39)40-15-7-4-8-16-40)19-23-41-32-36-31-37(48)21-24-43(36)50(41)27-9-11-29-59(53,54)55/h3-8,13-16,19-26,31,33H,9-12,17-18,27-30,32H2,1-2H3,(H-,53,54,55,56,57,58)/p-1.

What are the key properties of 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate?

4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate has a molecular weight of 885.96 g/mol, XLogP of 10.19, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59986177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).