(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

C29H29F6N2S2+ — CID 21176494

IUPAC(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
SMILESCN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc(SC(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(SC(F)(F)F)ccc21
InChIInChI=1S/C29H29F6N2S2/c1-26(2)20-16-18(38-28(30,31)32)12-14-22(20)36(5)24(26)10-8-7-9-11-25-27(3,4)21-17-19(39-29(33,34)35)13-15-23(21)37(25)6/h7-17H,1-6H3/q+1
InChIKeyIGYLALPUXWKVAV-UHFFFAOYSA-N
MW583.69 g/mol
LogP9.34
Rot. Bonds5

About (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

(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 (PubChem CID 21176494) has the molecular formula C29H29F6N2S2+ and a molecular weight of 583.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21176494
Molecular FormulaC29H29F6N2S2+
Molecular Weight583.69 g/mol
Exact Mass583.17
IUPAC Name(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
SMILESCN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc(SC(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(SC(F)(F)F)ccc21
InChIInChI=1S/C29H29F6N2S2/c1-26(2)20-16-18(38-28(30,31)32)12-14-22(20)36(5)24(26)10-8-7-9-11-25-27(3,4)21-17-19(39-29(33,34)35)13-15-23(21)37(25)6/h7-17H,1-6H3/q+1
InChIKeyIGYLALPUXWKVAV-UHFFFAOYSA-N
XLogP9.34
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 95240419
(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
CID 18721208
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
CID 11757565
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
2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole
CID 59043276
1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 123598650
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209
[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
CID 59104671

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 21176494) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc(SC(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(SC(F)(F)F)ccc21.
What is the InChIKey of (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?
The InChIKey is IGYLALPUXWKVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N2S2/c1-26(2)20-16-18(38-28(30,31)32)12-14-22(20)36(5)24(26)10-8-7-9-11-25-27(3,4)21-17-19(39-29(33,34)35)13-15-23(21)37(25)6/h7-17H,1-6H3/q+1.
What are the key properties of (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?
(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 has a molecular weight of 583.69 g/mol, XLogP of 9.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21176494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).