(3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid

C18H12B2O4S — CID 88920166

IUPAC(3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid
SMILESOB(O)c1cc2sc3cccc4c5cccc(B(O)O)c5c(c1)c2c34
InChIInChI=1S/C18H12B2O4S/c21-19(22)9-7-12-16-10(3-1-5-13(16)20(23)24)11-4-2-6-14-17(11)18(12)15(8-9)25-14/h1-8,21-24H
InChIKeyDSPOZGDYXQFSDX-UHFFFAOYSA-N
MW345.98 g/mol
LogP1.16
Rot. Bonds2

About (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid

(3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid (PubChem CID 88920166) has the molecular formula C18H12B2O4S and a molecular weight of 345.98 g/mol. Its IUPAC name is (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid.

Molecular Properties

Compound Name(3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid
PubChem CID88920166
Molecular FormulaC18H12B2O4S
Molecular Weight345.98 g/mol
Exact Mass346.06
IUPAC Name(3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid
SMILESOB(O)c1cc2sc3cccc4c5cccc(B(O)O)c5c(c1)c2c34
InChIInChI=1S/C18H12B2O4S/c21-19(22)9-7-12-16-10(3-1-5-13(16)20(23)24)11-4-2-6-14-17(11)18(12)15(8-9)25-14/h1-8,21-24H
InChIKeyDSPOZGDYXQFSDX-UHFFFAOYSA-N
XLogP1.16
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.98
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid?
The IUPAC name of (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid (CID 88920166) is (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid.
What is the SMILES notation for (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid?
The canonical SMILES for (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid is OB(O)c1cc2sc3cccc4c5cccc(B(O)O)c5c(c1)c2c34.
What is the InChIKey of (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid?
The InChIKey is DSPOZGDYXQFSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12B2O4S/c21-19(22)9-7-12-16-10(3-1-5-13(16)20(23)24)11-4-2-6-14-17(11)18(12)15(8-9)25-14/h1-8,21-24H.
What are the key properties of (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid?
(3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid has a molecular weight of 345.98 g/mol, XLogP of 1.16, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid is sourced from PubChem (CID 88920166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).