[4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde

C103H126B3IN3O13+3 — CID 160660351

IUPAC[4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
SMILESCC1(C)OB(c2ccc(CI)cc2)OC1(C)C.CC1(C)OB(c2ccc(COc3ccc(C=O)cc3C=O)cc2)OC1(C)C.CCCCC.CCCC[N+]1=C(/C=C/c2ccc(OCc3ccc(B(O)O)cc3)c(/C=C/C3=[NH+]c4ccccc4C3(C)C)c2)C(C)(C)c2ccccc21.CCCC[N+]1=C(C)C(C)(C)c2ccccc21.O=Cc1ccc(O)c(C=O)c1
InChIInChI=1S/C41H44BN2O3.C21H23BO5.C15H22N.C13H18BIO2.C8H6O3.C5H12/c1-6-7-26-44-36-15-11-9-13-34(36)41(4,5)39(44)25-19-29-18-23-37(47-28-30-16-21-32(22-17-30)42(45)46)31(27-29)20-24-38-40(2,3)33-12-8-10-14-35(33)43-38;1-20(2)21(3,4)27-22(26-20)18-8-5-15(6-9-18)14-25-19-10-7-16(12-23)11-17(19)13-24;1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;9-4-6-1-2-8(11)7(3-6)5-10;1-3-5-4-2/h8-25,27,45-46H,6-7,26,28H2,1-5H3;5-13H,14H2,1-4H3;7-10H,5-6,11H2,1-4H3;5-8H,9H2,1-4H3;1-5,11H;3-5H2,1-2H3/q+1;;+1;;;/p+1/b24-20+,25-19+;;;;;
InChIKeyRLPABNWKWUTHOT-CUNUQFTGSA-O
MW1773.49 g/mol
LogP19.20
Rot. Bonds26

About [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde

[4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde (PubChem CID 160660351) has the molecular formula C103H126B3IN3O13+3 and a molecular weight of 1773.49 g/mol. Its IUPAC name is [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name[4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
PubChem CID160660351
Molecular FormulaC103H126B3IN3O13+3
Molecular Weight1773.49 g/mol
Exact Mass1772.86
IUPAC Name[4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
SMILESCC1(C)OB(c2ccc(CI)cc2)OC1(C)C.CC1(C)OB(c2ccc(COc3ccc(C=O)cc3C=O)cc2)OC1(C)C.CCCCC.CCCC[N+]1=C(/C=C/c2ccc(OCc3ccc(B(O)O)cc3)c(/C=C/C3=[NH+]c4ccccc4C3(C)C)c2)C(C)(C)c2ccccc21.CCCC[N+]1=C(C)C(C)(C)c2ccccc21.O=Cc1ccc(O)c(C=O)c1
InChIInChI=1S/C41H44BN2O3.C21H23BO5.C15H22N.C13H18BIO2.C8H6O3.C5H12/c1-6-7-26-44-36-15-11-9-13-34(36)41(4,5)39(44)25-19-29-18-23-37(47-28-30-16-21-32(22-17-30)42(45)46)31(27-29)20-24-38-40(2,3)33-12-8-10-14-35(33)43-38;1-20(2)21(3,4)27-22(26-20)18-8-5-15(6-9-18)14-25-19-10-7-16(12-23)11-17(19)13-24;1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;9-4-6-1-2-8(11)7(3-6)5-10;1-3-5-4-2/h8-25,27,45-46H,6-7,26,28H2,1-5H3;5-13H,14H2,1-4H3;7-10H,5-6,11H2,1-4H3;5-8H,9H2,1-4H3;1-5,11H;3-5H2,1-2H3/q+1;;+1;;;/p+1/b24-20+,25-19+;;;;;
InChIKeyRLPABNWKWUTHOT-CUNUQFTGSA-O
XLogP19.20
TPSA204.34 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.49
LogP ≤ 519.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde with MolForge

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Related Compounds

4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
CID 88948955
4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol
CID 121335654
4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol iodide
CID 161123894
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 177491865
4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol
CID 177457171
2-[3-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102085896
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde?
The IUPAC name of [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde (CID 160660351) is [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde?
The canonical SMILES for [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde is CC1(C)OB(c2ccc(CI)cc2)OC1(C)C.CC1(C)OB(c2ccc(COc3ccc(C=O)cc3C=O)cc2)OC1(C)C.CCCCC.CCCC[N+]1=C(/C=C/c2ccc(OCc3ccc(B(O)O)cc3)c(/C=C/C3=[NH+]c4ccccc4C3(C)C)c2)C(C)(C)c2ccccc21.CCCC[N+]1=C(C)C(C)(C)c2ccccc21.O=Cc1ccc(O)c(C=O)c1.
What is the InChIKey of [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde?
The InChIKey is RLPABNWKWUTHOT-CUNUQFTGSA-O. The full InChI is InChI=1S/C41H44BN2O3.C21H23BO5.C15H22N.C13H18BIO2.C8H6O3.C5H12/c1-6-7-26-44-36-15-11-9-13-34(36)41(4,5)39(44)25-19-29-18-23-37(47-28-30-16-21-32(22-17-30)42(45)46)31(27-29)20-24-38-40(2,3)33-12-8-10-14-35(33)43-38;1-20(2)21(3,4)27-22(26-20)18-8-5-15(6-9-18)14-25-19-10-7-16(12-23)11-17(19)13-24;1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;9-4-6-1-2-8(11)7(3-6)5-10;1-3-5-4-2/h8-25,27,45-46H,6-7,26,28H2,1-5H3;5-13H,14H2,1-4H3;7-10H,5-6,11H2,1-4H3;5-8H,9H2,1-4H3;1-5,11H;3-5H2,1-2H3/q+1;;+1;;;/p+1/b24-20+,25-19+;;;;;.
What are the key properties of [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde?
[4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde has a molecular weight of 1773.49 g/mol, XLogP of 19.20, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[(E)-2-(3,3-dimethylindol-1-ium-2-yl)ethenyl]phenoxy]methyl]phenyl]boronic acid;1-butyl-2,3,3-trimethylindol-1-ium;4-hydroxybenzene-1,3-dicarbaldehyde;2-[4-(iodomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;pentane;4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 160660351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).