(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

IUPAC(2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide
SMILESC(/C=C/C1=[N+](CCCc2ccccc2)c2cccc3cccc1c23)=c1\c2cccc3cccc(c32)n1CCCc1ccccc1.[I-]
InChIInChI=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
InChIKeyNPEKQTLBKBAGJG-UHFFFAOYSA-M
MW708.69 g/mol
LogP6.42
Rot. Bonds10

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 CID70692532
Molecular FormulaC43H37IN2
Molecular Weight708.69 g/mol
Exact Mass708.20
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
SMILESC(/C=C/C1=[N+](CCCc2ccccc2)c2cccc3cccc1c23)=c1\c2cccc3cccc(c32)n1CCCc1ccccc1.[I-]
InChIInChI=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
InChIKeyNPEKQTLBKBAGJG-UHFFFAOYSA-M
XLogP6.42
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.69
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).