(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole

C40H40ClN2+ — CID 43833419

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole (PubChem CID 43833419) has the molecular formula C40H40ClN2+ and a molecular weight of 584.23 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
• PubChem CID: 43833419
• Molecular Formula: C40H40ClN2+
• Molecular Weight: 584.23 g/mol
• Exact Mass: 583.29
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
• SMILES: CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C40H40ClN2/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6/h7-10,12-13,16-25H,11,14-15H2,1-6H3/q+1
• InChIKey: OJIWKZGAIJYISI-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.23
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole (CID 43833419) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole is CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

The InChIKey is OJIWKZGAIJYISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClN2/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6/h7-10,12-13,16-25H,11,14-15H2,1-6H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole has a molecular weight of 584.23 g/mol, XLogP of 10.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole is sourced from PubChem (CID 43833419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).