(2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide

C43H37IN2 — CID 70692532

About (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide

(2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide (PubChem CID 70692532) has the molecular formula C43H37IN2 and a molecular weight of 708.69 g/mol. Its IUPAC name is (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide.

Molecular Properties

• Compound Name: (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide
• PubChem CID: 70692532
• Molecular Formula: C43H37IN2
• Molecular Weight: 708.69 g/mol
• Exact Mass: 708.20
• IUPAC Name: (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide
• SMILES: C(/C=C/C1=[N+](CCCc2ccccc2)c2cccc3cccc1c23)=c1\c2cccc3cccc(c32)n1CCCc1ccccc1.[I-]
• InChI: InChI=1S/C43H37N2.HI/c1-3-14-32(15-4-1)18-12-30-44-38(36-24-7-20-34-22-9-28-40(44)42(34)36)26-11-27-39-37-25-8-21-35-23-10-29-41(43(35)37)45(39)31-13-19-33-16-5-2-6-17-33;/h1-11,14-17,20-29H,12-13,18-19,30-31H2;1H/q+1;/p-1
• InChIKey: NPEKQTLBKBAGJG-UHFFFAOYSA-M
• XLogP: 6.42
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.69
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide?

The IUPAC name of (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide (CID 70692532) is (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide.

What is the SMILES notation for (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide?

The canonical SMILES for (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide is C(/C=C/C1=[N+](CCCc2ccccc2)c2cccc3cccc1c23)=c1\c2cccc3cccc(c32)n1CCCc1ccccc1.[I-].

What is the InChIKey of (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide?

The InChIKey is NPEKQTLBKBAGJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H37N2.HI/c1-3-14-32(15-4-1)18-12-30-44-38(36-24-7-20-34-22-9-28-40(44)42(34)36)26-11-27-39-37-25-8-21-35-23-10-29-41(43(35)37)45(39)31-13-19-33-16-5-2-6-17-33;/h1-11,14-17,20-29H,12-13,18-19,30-31H2;1H/q+1;/p-1.

What are the key properties of (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide?

(2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide has a molecular weight of 708.69 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide is sourced from PubChem (CID 70692532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).