[4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid

C26H16B2N2O8 — CID 66806890

IUPAC[4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(B(O)O)cc1)C(=O)N(c1ccc(B(O)O)cc1)C3=O
InChIInChI=1S/C26H16B2N2O8/c31-23-17-9-11-19-22-20(26(34)30(25(19)33)16-7-3-14(4-8-16)28(37)38)12-10-18(21(17)22)24(32)29(23)15-5-1-13(2-6-15)27(35)36/h1-12,35-38H
InChIKeyGXQOURXBURUDBW-UHFFFAOYSA-N
MW506.04 g/mol
LogP-0.20
Rot. Bonds4

About [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid

[4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid (PubChem CID 66806890) has the molecular formula C26H16B2N2O8 and a molecular weight of 506.04 g/mol. Its IUPAC name is [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid
PubChem CID66806890
Molecular FormulaC26H16B2N2O8
Molecular Weight506.04 g/mol
Exact Mass506.11
IUPAC Name[4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(B(O)O)cc1)C(=O)N(c1ccc(B(O)O)cc1)C3=O
InChIInChI=1S/C26H16B2N2O8/c31-23-17-9-11-19-22-20(26(34)30(25(19)33)16-7-3-14(4-8-16)28(37)38)12-10-18(21(17)22)24(32)29(23)15-5-1-13(2-6-15)27(35)36/h1-12,35-38H
InChIKeyGXQOURXBURUDBW-UHFFFAOYSA-N
XLogP-0.20
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.04
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid?
The IUPAC name of [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid (CID 66806890) is [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid?
The canonical SMILES for [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(B(O)O)cc1)C(=O)N(c1ccc(B(O)O)cc1)C3=O.
What is the InChIKey of [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid?
The InChIKey is GXQOURXBURUDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16B2N2O8/c31-23-17-9-11-19-22-20(26(34)30(25(19)33)16-7-3-14(4-8-16)28(37)38)12-10-18(21(17)22)24(32)29(23)15-5-1-13(2-6-15)27(35)36/h1-12,35-38H.
What are the key properties of [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid?
[4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid has a molecular weight of 506.04 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid is sourced from PubChem (CID 66806890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).