(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide

C41H42ClIN2 — CID 162332197

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide (PubChem CID 162332197) has the molecular formula C41H42ClIN2 and a molecular weight of 725.16 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide
• PubChem CID: 162332197
• Molecular Formula: C41H42ClIN2
• Molecular Weight: 725.16 g/mol
• Exact Mass: 724.21
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide
• SMILES: CCCC(C)n1/c(=C/C=C2\CCC(/C=C/C3=[N+](C(C)CCC)c4cccc5cccc3c45)=C2Cl)c2cccc3cccc1c32.[I-]
• InChI: InChI=1S/C41H42ClN2.HI/c1-5-11-27(3)43-35(33-17-7-13-29-15-9-19-37(43)39(29)33)25-23-31-21-22-32(41(31)42)24-26-36-34-18-8-14-30-16-10-20-38(40(30)34)44(36)28(4)12-6-2;/h7-10,13-20,23-28H,5-6,11-12,21-22H2,1-4H3;1H/q+1;/p-1
• InChIKey: YVPLPGAPFLSTPX-UHFFFAOYSA-M
• XLogP: 7.92
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.16
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide (CID 162332197) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide is CCCC(C)n1/c(=C/C=C2\CCC(/C=C/C3=[N+](C(C)CCC)c4cccc5cccc3c45)=C2Cl)c2cccc3cccc1c32.[I-].

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide?

The InChIKey is YVPLPGAPFLSTPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H42ClN2.HI/c1-5-11-27(3)43-35(33-17-7-13-29-15-9-19-37(43)39(29)33)25-23-31-21-22-32(41(31)42)24-26-36-34-18-8-14-30-16-10-20-38(40(30)34)44(36)28(4)12-6-2;/h7-10,13-20,23-28H,5-6,11-12,21-22H2,1-4H3;1H/q+1;/p-1.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide?

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide has a molecular weight of 725.16 g/mol, XLogP of 7.92, 9 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-pentan-2-ylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-pentan-2-ylbenzo[cd]indole iodide is sourced from PubChem (CID 162332197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).