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

C55H55BF6N2O4 — CID 11766358

IUPACtetrakis(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
SMILESCN1/C(=C/C=C/C2=[N+](C)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(C(F)(F)F)ccc21.COc1ccc([B-](c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H28BO4.C27H27F6N2/c1-30-25-13-5-21(6-14-25)29(22-7-15-26(31-2)16-8-22,23-9-17-27(32-3)18-10-23)24-11-19-28(33-4)20-12-24;1-24(2)18-14-16(26(28,29)30)10-12-20(18)34(5)22(24)8-7-9-23-25(3,4)19-15-17(27(31,32)33)11-13-21(19)35(23)6/h5-20H,1-4H3;7-15H,1-6H3/q-1;+1
InChIKeyFVVQASKNIVIVFZ-UHFFFAOYSA-N
MW932.86 g/mol
LogP10.70
Rot. Bonds10

About 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

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 (PubChem CID 11766358) has the molecular formula C55H55BF6N2O4 and a molecular weight of 932.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrakis(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
PubChem CID11766358
Molecular FormulaC55H55BF6N2O4
Molecular Weight932.86 g/mol
Exact Mass932.42
IUPAC Nametetrakis(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
SMILESCN1/C(=C/C=C/C2=[N+](C)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(C(F)(F)F)ccc21.COc1ccc([B-](c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H28BO4.C27H27F6N2/c1-30-25-13-5-21(6-14-25)29(22-7-15-26(31-2)16-8-22,23-9-17-27(32-3)18-10-23)24-11-19-28(33-4)20-12-24;1-24(2)18-14-16(26(28,29)30)10-12-20(18)34(5)22(24)8-7-9-23-25(3,4)19-15-17(27(31,32)33)11-13-21(19)35(23)6/h5-20H,1-4H3;7-15H,1-6H3/q-1;+1
InChIKeyFVVQASKNIVIVFZ-UHFFFAOYSA-N
XLogP10.70
TPSA43.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.86
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide
CID 10350276
(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
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide
CID 10259510
(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
(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 95240419
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-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
(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
bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 10010821
(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
methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
N-[2-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-4-methoxy-N-(4-methoxyphenyl)aniline
CID 59171337

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1/C(=C/C=C/C2=[N+](C)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(C(F)(F)F)ccc21.COc1ccc([B-](c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FVVQASKNIVIVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BO4.C27H27F6N2/c1-30-25-13-5-21(6-14-25)29(22-7-15-26(31-2)16-8-22,23-9-17-27(32-3)18-10-23)24-11-19-28(33-4)20-12-24;1-24(2)18-14-16(26(28,29)30)10-12-20(18)34(5)22(24)8-7-9-23-25(3,4)19-15-17(27(31,32)33)11-13-21(19)35(23)6/h5-20H,1-4H3;7-15H,1-6H3/q-1;+1.
What are the key properties of 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?
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 has a molecular weight of 932.86 g/mol, XLogP of 10.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11766358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).