[6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid

C124H85B5N3O31+ — CID 159967824

IUPAC[6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid
SMILESC[N+](C)=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(B(O)O)cc3oc-2c1.O=C(Nc1cccc(B(O)O)c1)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1.O=C(Nc1cccc(B(O)O)c1)c1ccc2c(ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc32)c1.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc1cc(B(O)O)ccc12.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(B(O)O)ccc12
InChIInChI=1S/C31H20BNO7.C27H18BNO7.C24H15BO6.C22H18BNO5.C20H13BO6/c34-21-10-13-25-27(16-21)40-29-22-11-9-18(30(35)33-20-5-3-4-19(15-20)32(38)39)14-17(22)8-12-26(29)28(25)23-6-1-2-7-24(23)31(36)37;30-18-9-11-22-24(14-18)36-23-12-15(26(31)29-17-5-3-4-16(13-17)28(34)35)8-10-21(23)25(22)19-6-1-2-7-20(19)27(32)33;26-15-7-10-19-21(12-15)31-23-16-9-6-14(25(29)30)11-13(16)5-8-20(23)22(19)17-3-1-2-4-18(17)24(27)28;1-24(2)14-8-10-18-20(12-14)29-19-11-13(23(27)28)7-9-17(19)21(18)15-5-3-4-6-16(15)22(25)26;22-12-6-8-16-18(10-12)27-17-9-11(21(25)26)5-7-15(17)19(16)13-3-1-2-4-14(13)20(23)24/h1-16,38-39H,(H,33,35)(H,36,37);1-14,34-35H,(H,29,31)(H,32,33);1-12,29-30H,(H,27,28);3-12,27-28H,1-2H3;1-10,25-26H,(H,23,24)/p+1
InChIKeyOEDUQRQRDSTLEQ-UHFFFAOYSA-O
MW2167.09 g/mol
LogP14.20
Rot. Bonds19

About [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid

[6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 159967824) has the molecular formula C124H85B5N3O31+ and a molecular weight of 2167.09 g/mol. Its IUPAC name is [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name[6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid
PubChem CID159967824
Molecular FormulaC124H85B5N3O31+
Molecular Weight2167.09 g/mol
Exact Mass2166.56
IUPAC Name[6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid
SMILESC[N+](C)=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(B(O)O)cc3oc-2c1.O=C(Nc1cccc(B(O)O)c1)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1.O=C(Nc1cccc(B(O)O)c1)c1ccc2c(ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc32)c1.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc1cc(B(O)O)ccc12.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(B(O)O)ccc12
InChIInChI=1S/C31H20BNO7.C27H18BNO7.C24H15BO6.C22H18BNO5.C20H13BO6/c34-21-10-13-25-27(16-21)40-29-22-11-9-18(30(35)33-20-5-3-4-19(15-20)32(38)39)14-17(22)8-12-26(29)28(25)23-6-1-2-7-24(23)31(36)37;30-18-9-11-22-24(14-18)36-23-12-15(26(31)29-17-5-3-4-16(13-17)28(34)35)8-10-21(23)25(22)19-6-1-2-7-20(19)27(32)33;26-15-7-10-19-21(12-15)31-23-16-9-6-14(25(29)30)11-13(16)5-8-20(23)22(19)17-3-1-2-4-18(17)24(27)28;1-24(2)14-8-10-18-20(12-14)29-19-11-13(23(27)28)7-9-17(19)21(18)15-5-3-4-6-16(15)22(25)26;22-12-6-8-16-18(10-12)27-17-9-11(21(25)26)5-7-15(17)19(16)13-3-1-2-4-14(13)20(23)24/h1-16,38-39H,(H,33,35)(H,36,37);1-14,34-35H,(H,29,31)(H,32,33);1-12,29-30H,(H,27,28);3-12,27-28H,1-2H3;1-10,25-26H,(H,23,24)/p+1
InChIKeyOEDUQRQRDSTLEQ-UHFFFAOYSA-O
XLogP14.20
TPSA583.99 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002167.09
LogP ≤ 514.20
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid (CID 159967824) is [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid is C[N+](C)=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(B(O)O)cc3oc-2c1.O=C(Nc1cccc(B(O)O)c1)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1.O=C(Nc1cccc(B(O)O)c1)c1ccc2c(ccc3c(-c4ccccc4C(=O)O)c4ccc(=O)cc-4oc32)c1.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc1cc(B(O)O)ccc12.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(B(O)O)ccc12.
What is the InChIKey of [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is OEDUQRQRDSTLEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H20BNO7.C27H18BNO7.C24H15BO6.C22H18BNO5.C20H13BO6/c34-21-10-13-25-27(16-21)40-29-22-11-9-18(30(35)33-20-5-3-4-19(15-20)32(38)39)14-17(22)8-12-26(29)28(25)23-6-1-2-7-24(23)31(36)37;30-18-9-11-22-24(14-18)36-23-12-15(26(31)29-17-5-3-4-16(13-17)28(34)35)8-10-21(23)25(22)19-6-1-2-7-20(19)27(32)33;26-15-7-10-19-21(12-15)31-23-16-9-6-14(25(29)30)11-13(16)5-8-20(23)22(19)17-3-1-2-4-18(17)24(27)28;1-24(2)14-8-10-18-20(12-14)29-19-11-13(23(27)28)7-9-17(19)21(18)15-5-3-4-6-16(15)22(25)26;22-12-6-8-16-18(10-12)27-17-9-11(21(25)26)5-7-15(17)19(16)13-3-1-2-4-14(13)20(23)24/h1-16,38-39H,(H,33,35)(H,36,37);1-14,34-35H,(H,29,31)(H,32,33);1-12,29-30H,(H,27,28);3-12,27-28H,1-2H3;1-10,25-26H,(H,23,24)/p+1.
What are the key properties of [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid?
[6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 2167.09 g/mol, XLogP of 14.20, 19 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [6-borono-9-(2-carboxyphenyl)xanthen-3-ylidene]-dimethylazanium;2-(3-borono-10-oxobenzo[c]xanthen-7-yl)benzoic acid;2-(3-borono-6-oxoxanthen-9-yl)benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-10-oxobenzo[c]xanthen-7-yl]benzoic acid;2-[3-[(3-boronophenyl)carbamoyl]-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 159967824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).