[2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

C46H49B3N3O8+3 — CID 58342255

IUPAC[2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)CCCCCC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4B(O)O)c3)c[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1
InChIInChI=1S/C46H49B3N3O8/c1-33(2)45(53)20-4-3-5-21-46(54)41-24-40(31-52(32-41)28-37-15-8-11-19-44(37)49(59)60)39-23-38(29-51(30-39)27-36-14-7-10-18-43(36)48(57)58)34-16-12-22-50(25-34)26-35-13-6-9-17-42(35)47(55)56/h6-19,22-25,29-32,55-60H,1,3-5,20-21,26-28H2,2H3/q+3
InChIKeyIOXMTCMVCSXJJH-UHFFFAOYSA-N
MW804.35 g/mol
LogP1.35
Rot. Bonds19

About [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

[2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 58342255) has the molecular formula C46H49B3N3O8+3 and a molecular weight of 804.35 g/mol. Its IUPAC name is [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
PubChem CID58342255
Molecular FormulaC46H49B3N3O8+3
Molecular Weight804.35 g/mol
Exact Mass804.38
IUPAC Name[2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESC=C(C)C(=O)CCCCCC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4B(O)O)c3)c[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1
InChIInChI=1S/C46H49B3N3O8/c1-33(2)45(53)20-4-3-5-21-46(54)41-24-40(31-52(32-41)28-37-15-8-11-19-44(37)49(59)60)39-23-38(29-51(30-39)27-36-14-7-10-18-43(36)48(57)58)34-16-12-22-50(25-34)26-35-13-6-9-17-42(35)47(55)56/h6-19,22-25,29-32,55-60H,1,3-5,20-21,26-28H2,2H3/q+3
InChIKeyIOXMTCMVCSXJJH-UHFFFAOYSA-N
XLogP1.35
TPSA167.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.35
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid with MolForge

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Related Compounds

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CID 87904
Pyridinium, 3'-benzoyl-4-formyl-1,1'-(oxydimethylene)di-, diiodide, 2-oxime, monohydrate
CID 135926960
2-Phenyl-1,2-dipyridin-3-ylethanone
CID 12365805
4-Isonicotinoyl-3,5-diphenyl-1,7-di(4-pyridinyl)-1,7-heptanedione
CID 392290
[2-[[3-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
CID 44194512
[2-[[4-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 59775391
[2-[[3-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(3-methylbuta-1,3-dien-2-ylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid
CID 59775396
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]-pyridin-3-ylmethanone
CID 69173170
5-[(3S,4R,5R)-4-(3-fluoro-2-methylphenyl)-1-methyl-5-(pyridine-3-carbonyl)piperidin-3-yl]pyridine-3-carbaldehyde
CID 87722522
[2-[[4-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 90429018
[2-[[4-[1-[(2-Borono-5-fluorophenyl)methyl]-5-[3-(3-methylbut-3-en-2-ylideneamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 91373205

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 58342255) is [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is C=C(C)C(=O)CCCCCC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4B(O)O)c3)c[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1.
What is the InChIKey of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The InChIKey is IOXMTCMVCSXJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49B3N3O8/c1-33(2)45(53)20-4-3-5-21-46(54)41-24-40(31-52(32-41)28-37-15-8-11-19-44(37)49(59)60)39-23-38(29-51(30-39)27-36-14-7-10-18-43(36)48(57)58)34-16-12-22-50(25-34)26-35-13-6-9-17-42(35)47(55)56/h6-19,22-25,29-32,55-60H,1,3-5,20-21,26-28H2,2H3/q+3.
What are the key properties of [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
[2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid has a molecular weight of 804.35 g/mol, XLogP of 1.35, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]-5-(8-methyl-7-oxonon-8-enoyl)pyridin-1-ium-3-yl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 58342255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).