(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide

C48H56ClIN2O2 — CID 141491528

About (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide

(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide (PubChem CID 141491528) has the molecular formula C48H56ClIN2O2 and a molecular weight of 855.34 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide
• PubChem CID: 141491528
• Molecular Formula: C48H56ClIN2O2
• Molecular Weight: 855.34 g/mol
• Exact Mass: 854.31
• IUPAC Name: (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide
• SMILES: CCN1/C(=C/C=C2\CC(C(C)(C)C)CC(/C=C/C3=[N+](CC)c4ccc5cc(OC)ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(OC)ccc21.[I-]
• InChI: InChI=1S/C48H56ClN2O2.HI/c1-12-50-39-22-14-30-28-35(52-10)18-20-37(30)43(39)47(6,7)41(50)24-16-32-26-34(46(3,4)5)27-33(45(32)49)17-25-42-48(8,9)44-38-21-19-36(53-11)29-31(38)15-23-40(44)51(42)13-2;/h14-25,28-29,34H,12-13,26-27H2,1-11H3;1H/q+1;/p-1
• InChIKey: VDYSNSZIINSNNM-UHFFFAOYSA-M
• XLogP: 9.54
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.34
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide?

The IUPAC name of (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide (CID 141491528) is (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide.

What is the SMILES notation for (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide?

The canonical SMILES for (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide is CCN1/C(=C/C=C2\CC(C(C)(C)C)CC(/C=C/C3=[N+](CC)c4ccc5cc(OC)ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(OC)ccc21.[I-].

What is the InChIKey of (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide?

The InChIKey is VDYSNSZIINSNNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H56ClN2O2.HI/c1-12-50-39-22-14-30-28-35(52-10)18-20-37(30)43(39)47(6,7)41(50)24-16-32-26-34(46(3,4)5)27-33(45(32)49)17-25-42-48(8,9)44-38-21-19-36(53-11)29-31(38)15-23-40(44)51(42)13-2;/h14-25,28-29,34H,12-13,26-27H2,1-11H3;1H/q+1;/p-1.

What are the key properties of (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide?

(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide has a molecular weight of 855.34 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-(3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-7-methoxy-1,1-dimethylbenzo[e]indole iodide is sourced from PubChem (CID 141491528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).