tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)

C50H48B6N8O12 — CID 139125202

IUPACtris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)
SMILESOB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/4C8H6N2.3C6H8B2O4/c4*1-3-7-4-2-6-10-8(7)9-5-1;3*9-7(10)5-1-2-6(4-3-5)8(11)12/h4*1-6H;3*1-4,9-12H
InChIKeyBDFQXFDQTUUPNO-UHFFFAOYSA-N
MW1017.85 g/mol
LogP-2.34
Rot. Bonds6

About tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)

tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine) (PubChem CID 139125202) has the molecular formula C50H48B6N8O12 and a molecular weight of 1017.85 g/mol. Its IUPAC name is tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine).

Molecular Properties

Compound Nametris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)
PubChem CID139125202
Molecular FormulaC50H48B6N8O12
Molecular Weight1017.85 g/mol
Exact Mass1018.40
IUPAC Nametris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)
SMILESOB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/4C8H6N2.3C6H8B2O4/c4*1-3-7-4-2-6-10-8(7)9-5-1;3*9-7(10)5-1-2-6(4-3-5)8(11)12/h4*1-6H;3*1-4,9-12H
InChIKeyBDFQXFDQTUUPNO-UHFFFAOYSA-N
XLogP-2.34
TPSA345.88 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.85
LogP ≤ 5-2.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

2,7-Bis(di-2-pyridylfluoromethyl)-1,8-naphthyridine
CID 102367352
1,3,5-Tris(di-2-pyridylaminomethyl)benzene
CID 5242730
2,6-Di(1,8-naphthyridin-2-yl)pyridine
CID 44725605
2,4-Bis(3,5-di-4-pyridinylphenyl)-6-phenyl-1,3,5-triazine
CID 102220863
[5-[2-(2-Fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]boronic acid
CID 68264783
[4-[2-(2-Fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid
CID 89958901
2,5,7,27,29-Pentazaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1,3(16),4(13),5,7,9,11,17,21(30),22,24,26,28-tridecaene
CID 13449160
1-[7-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,8-naphthyridin-2-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 12975071
2,7-Bis(2-pyridylamino)naphthyridine
CID 90849394
Bis(1,8-naphthyridin-2-yl)diazene
CID 91393716
2,4,6-Tris-[4-(4-pyridylmethyl)phenyl]-1,3,5-triazine
CID 100977967
3,3'-Binaphthyridine
CID 129830983

Frequently Asked Questions

What is the IUPAC name of tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)?
The IUPAC name of tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine) (CID 139125202) is tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine).
What is the SMILES notation for tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)?
The canonical SMILES for tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine) is OB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.OB(O)c1ccc(B(O)O)cc1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.
What is the InChIKey of tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)?
The InChIKey is BDFQXFDQTUUPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H6N2.3C6H8B2O4/c4*1-3-7-4-2-6-10-8(7)9-5-1;3*9-7(10)5-1-2-6(4-3-5)8(11)12/h4*1-6H;3*1-4,9-12H.
What are the key properties of tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)?
tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine) has a molecular weight of 1017.85 g/mol, XLogP of -2.34, 6 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine) is sourced from PubChem (CID 139125202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).