[19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium

C42H32B2NO8+ — CID 144501825

IUPAC[19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium
SMILESO=C(O)c1ccccc1-c1c2ccc3cc(OCc4ccccc4B(O)O)ccc3c2oc2c1ccc1c/c(=[NH+]/Cc3ccccc3B(O)O)ccc12
InChIInChI=1S/C42H31B2NO8/c46-42(47)34-10-4-3-9-33(34)39-35-17-13-25-21-29(45-23-27-7-1-5-11-37(27)43(48)49)15-19-31(25)40(35)53-41-32-20-16-30(22-26(32)14-18-36(39)41)52-24-28-8-2-6-12-38(28)44(50)51/h1-22,48-51H,23-24H2,(H,46,47)/p+1/b45-29+
InChIKeySZEQNJDZASHEBR-RBFPZZGSSA-O
MW700.34 g/mol
LogP3.38
Rot. Bonds9

About [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium

[19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium (PubChem CID 144501825) has the molecular formula C42H32B2NO8+ and a molecular weight of 700.34 g/mol. Its IUPAC name is [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium.

Molecular Properties

Compound Name[19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium
PubChem CID144501825
Molecular FormulaC42H32B2NO8+
Molecular Weight700.34 g/mol
Exact Mass700.23
IUPAC Name[19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium
SMILESO=C(O)c1ccccc1-c1c2ccc3cc(OCc4ccccc4B(O)O)ccc3c2oc2c1ccc1c/c(=[NH+]/Cc3ccccc3B(O)O)ccc12
InChIInChI=1S/C42H31B2NO8/c46-42(47)34-10-4-3-9-33(34)39-35-17-13-25-21-29(45-23-27-7-1-5-11-37(27)43(48)49)15-19-31(25)40(35)53-41-32-20-16-30(22-26(32)14-18-36(39)41)52-24-28-8-2-6-12-38(28)44(50)51/h1-22,48-51H,23-24H2,(H,46,47)/p+1/b45-29+
InChIKeySZEQNJDZASHEBR-RBFPZZGSSA-O
XLogP3.38
TPSA154.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.34
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

Analyze [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium
CID 166491657
[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid
CID 63457430
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzoic acid
CID 20987124
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid
CID 11627279
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-(1-methyl-6-phenylmethoxynaphthalen-2-yl)acetyl chloride
CID 87347938
2-boronobenzoic acid
CID 2733985
[2-[(2,4,5-trichlorophenoxy)methyl]phenyl]boronic acid
CID 63457088

Frequently Asked Questions

What is the IUPAC name of [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium?
The IUPAC name of [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium (CID 144501825) is [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium.
What is the SMILES notation for [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium?
The canonical SMILES for [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium is O=C(O)c1ccccc1-c1c2ccc3cc(OCc4ccccc4B(O)O)ccc3c2oc2c1ccc1c/c(=[NH+]/Cc3ccccc3B(O)O)ccc12.
What is the InChIKey of [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium?
The InChIKey is SZEQNJDZASHEBR-RBFPZZGSSA-O. The full InChI is InChI=1S/C42H31B2NO8/c46-42(47)34-10-4-3-9-33(34)39-35-17-13-25-21-29(45-23-27-7-1-5-11-37(27)43(48)49)15-19-31(25)40(35)53-41-32-20-16-30(22-26(32)14-18-36(39)41)52-24-28-8-2-6-12-38(28)44(50)51/h1-22,48-51H,23-24H2,(H,46,47)/p+1/b45-29+.
What are the key properties of [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium?
[19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium has a molecular weight of 700.34 g/mol, XLogP of 3.38, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium is sourced from PubChem (CID 144501825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).