[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate

C34H33BClNO4 — CID 171318919

IUPAC[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate
SMILESCC[N+]1=C(C=CC2=C3Oc4cc(OCc5ccc(B([O-])O)cc5)c(Cl)cc4C=C3CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C34H33BClNO4/c1-4-37-29-11-6-5-10-27(29)34(2,3)32(37)17-14-23-8-7-9-24-18-25-19-28(36)31(20-30(25)41-33(23)24)40-21-22-12-15-26(16-13-22)35(38)39/h5-6,10-20,38H,4,7-9,21H2,1-3H3
InChIKeyMAHNVUXIFBDIHD-UHFFFAOYSA-N
MW565.91 g/mol
LogP5.83
Rot. Bonds7

About [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate

[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate (PubChem CID 171318919) has the molecular formula C34H33BClNO4 and a molecular weight of 565.91 g/mol. Its IUPAC name is [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate.

Molecular Properties

Compound Name[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate
PubChem CID171318919
Molecular FormulaC34H33BClNO4
Molecular Weight565.91 g/mol
Exact Mass565.22
IUPAC Name[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate
SMILESCC[N+]1=C(C=CC2=C3Oc4cc(OCc5ccc(B([O-])O)cc5)c(Cl)cc4C=C3CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C34H33BClNO4/c1-4-37-29-11-6-5-10-27(29)34(2,3)32(37)17-14-23-8-7-9-24-18-25-19-28(36)31(20-30(25)41-33(23)24)40-21-22-12-15-26(16-13-22)35(38)39/h5-6,10-20,38H,4,7-9,21H2,1-3H3
InChIKeyMAHNVUXIFBDIHD-UHFFFAOYSA-N
XLogP5.83
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
CID 138108643
1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium
CID 138751208
methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate
CID 170902905
2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 59062109
2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[(4-methylphenyl)methyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 72516952
2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole
CID 173494236
butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate
CID 177401337
[4-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxyphenyl]-diphenylsulfanium
CID 59821715
5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
CID 140825174
6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine
CID 163676500
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole perchlorate
CID 43833424
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 59021977

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate?
The IUPAC name of [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate (CID 171318919) is [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate.
What is the SMILES notation for [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate?
The canonical SMILES for [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate is CC[N+]1=C(C=CC2=C3Oc4cc(OCc5ccc(B([O-])O)cc5)c(Cl)cc4C=C3CCC2)C(C)(C)c2ccccc21.
What is the InChIKey of [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate?
The InChIKey is MAHNVUXIFBDIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BClNO4/c1-4-37-29-11-6-5-10-27(29)34(2,3)32(37)17-14-23-8-7-9-24-18-25-19-28(36)31(20-30(25)41-33(23)24)40-21-22-12-15-26(16-13-22)35(38)39/h5-6,10-20,38H,4,7-9,21H2,1-3H3.
What are the key properties of [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate?
[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate has a molecular weight of 565.91 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate is sourced from PubChem (CID 171318919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).