[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid

C46H53B2N4O8+ — CID 159302622

IUPAC[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid
SMILESCN(C)c1ccc2c(-c3ccc(B(O)O)cc3)c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1cccc(O)c1.CN(C)c1cccc(O)c1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H24BN2O3.2C8H11NO.C7H7BO3/c1-25(2)17-9-11-19-21(13-17)29-22-14-18(26(3)4)10-12-20(22)23(19)15-5-7-16(8-6-15)24(27)28;2*1-9(2)7-4-3-5-8(10)6-7;9-5-6-1-3-7(4-2-6)8(10)11/h5-14,27-28H,1-4H3;2*3-6,10H,1-2H3;1-5,10-11H/q+1;;;
InChIKeyLBNIAHRCRPHEAA-UHFFFAOYSA-N
MW811.57 g/mol
LogP4.08
Rot. Bonds7

About [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid

[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid (PubChem CID 159302622) has the molecular formula C46H53B2N4O8+ and a molecular weight of 811.57 g/mol. Its IUPAC name is [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid.

Molecular Properties

Compound Name[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid
PubChem CID159302622
Molecular FormulaC46H53B2N4O8+
Molecular Weight811.57 g/mol
Exact Mass811.40
IUPAC Name[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid
SMILESCN(C)c1ccc2c(-c3ccc(B(O)O)cc3)c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1cccc(O)c1.CN(C)c1cccc(O)c1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H24BN2O3.2C8H11NO.C7H7BO3/c1-25(2)17-9-11-19-21(13-17)29-22-14-18(26(3)4)10-12-20(22)23(19)15-5-7-16(8-6-15)24(27)28;2*1-9(2)7-4-3-5-8(10)6-7;9-5-6-1-3-7(4-2-6)8(10)11/h5-14,27-28H,1-4H3;2*3-6,10H,1-2H3;1-5,10-11H/q+1;;;
InChIKeyLBNIAHRCRPHEAA-UHFFFAOYSA-N
XLogP4.08
TPSA164.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.57
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
CID 59839451
CID 59839451
CID 175727431
CID 175727431
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
CID 23400616
[9-[4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 123764098
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
[9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal
CID 156710718

Frequently Asked Questions

What is the IUPAC name of [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid?
The IUPAC name of [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid (CID 159302622) is [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid.
What is the SMILES notation for [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid?
The canonical SMILES for [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid is CN(C)c1ccc2c(-c3ccc(B(O)O)cc3)c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1cccc(O)c1.CN(C)c1cccc(O)c1.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid?
The InChIKey is LBNIAHRCRPHEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN2O3.2C8H11NO.C7H7BO3/c1-25(2)17-9-11-19-21(13-17)29-22-14-18(26(3)4)10-12-20(22)23(19)15-5-7-16(8-6-15)24(27)28;2*1-9(2)7-4-3-5-8(10)6-7;9-5-6-1-3-7(4-2-6)8(10)11/h5-14,27-28H,1-4H3;2*3-6,10H,1-2H3;1-5,10-11H/q+1;;;.
What are the key properties of [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid?
[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid has a molecular weight of 811.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid is sourced from PubChem (CID 159302622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).