(2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide

C29H28ClF6IN2 — CID 162534589

IUPAC(2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide
SMILESCN1/C(=C/C=C(Cl)/C=C/C2=[N+](C)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(C(F)(F)F)ccc21.[I-]
InChIInChI=1S/C29H28ClF6N2.HI/c1-26(2)20-15-17(28(31,32)33)7-11-22(20)37(5)24(26)13-9-19(30)10-14-25-27(3,4)21-16-18(29(34,35)36)8-12-23(21)38(25)6;/h7-16H,1-6H3;1H/q+1;/p-1
InChIKeyPBAQVOFETJIBBO-UHFFFAOYSA-M
MW680.90 g/mol
LogP5.72
Rot. Bonds3

About (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide

(2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide (PubChem CID 162534589) has the molecular formula C29H28ClF6IN2 and a molecular weight of 680.90 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide.

Molecular Properties

Compound Name(2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide
PubChem CID162534589
Molecular FormulaC29H28ClF6IN2
Molecular Weight680.90 g/mol
Exact Mass680.09
IUPAC Name(2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide
SMILESCN1/C(=C/C=C(Cl)/C=C/C2=[N+](C)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(C(F)(F)F)ccc21.[I-]
InChIInChI=1S/C29H28ClF6N2.HI/c1-26(2)20-15-17(28(31,32)33)7-11-22(20)37(5)24(26)13-9-19(30)10-14-25-27(3,4)21-16-18(29(34,35)36)8-12-23(21)38(25)6;/h7-16H,1-6H3;1H/q+1;/p-1
InChIKeyPBAQVOFETJIBBO-UHFFFAOYSA-M
XLogP5.72
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)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

Related Compounds

(2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole
CID 122534571
tetrakis(4-methoxyphenyl)boranuide;(2E)-1,3,3-trimethyl-5-(trifluoromethyl)-2-[(E)-3-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]indole
CID 11766358
(2Z)-1,3,3-trimethyl-5-(trifluoromethylsulfanyl)-2-[(2E,4E)-5-[1,3,3-trimethyl-5-(trifluoromethylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole iodide
CID 21176493
5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
CID 56995978
1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide
CID 174109944
(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 95240419
2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
(2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
CID 91869885
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 58741766
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-sulfonic acid
CID 167996638
2-[2-[3-[2-(5-anilino-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-N-phenylindol-5-amine
CID 72523829

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide?
The IUPAC name of (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide (CID 162534589) is (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide.
What is the SMILES notation for (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide?
The canonical SMILES for (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide is CN1/C(=C/C=C(Cl)/C=C/C2=[N+](C)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(C(F)(F)F)ccc21.[I-].
What is the InChIKey of (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide?
The InChIKey is PBAQVOFETJIBBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28ClF6N2.HI/c1-26(2)20-15-17(28(31,32)33)7-11-22(20)37(5)24(26)13-9-19(30)10-14-25-27(3,4)21-16-18(29(34,35)36)8-12-23(21)38(25)6;/h7-16H,1-6H3;1H/q+1;/p-1.
What are the key properties of (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide?
(2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide has a molecular weight of 680.90 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z,4E)-3-chloro-5-[1,3,3-trimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-5-(trifluoromethyl)indole iodide is sourced from PubChem (CID 162534589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).