2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole

C40H42ClN2+ — CID 72655778

About 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole

2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole (PubChem CID 72655778) has the molecular formula C40H42ClN2+ and a molecular weight of 586.24 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
• PubChem CID: 72655778
• Molecular Formula: C40H42ClN2+
• Molecular Weight: 586.24 g/mol
• Exact Mass: 585.30
• IUPAC Name: 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
• SMILES: CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)C2Cl)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C40H42ClN2/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/h7-10,12-13,16-25,28,38H,11,14-15H2,1-6H3/q+1
• InChIKey: DIFPUARILMTCFP-UHFFFAOYSA-N
• XLogP: 10.20
• 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	586.24
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

The IUPAC name of 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole (CID 72655778) is 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole.

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

The canonical SMILES for 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)C2Cl)C(C)(C)c2c1ccc1ccccc21.

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

The InChIKey is DIFPUARILMTCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN2/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/h7-10,12-13,16-25,28,38H,11,14-15H2,1-6H3/q+1.

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

2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole has a molecular weight of 586.24 g/mol, XLogP of 10.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole is sourced from PubChem (CID 72655778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).