CID 167551519

C27H28B2N6O6 — CID 167551519

IUPAC—
SMILESCOc1nccc2c1cnn2Cc1ccc([B]O)cc1.O.O.O=c1[nH]ccc2c1cnn2Cc1ccc([B]O)cc1
InChIInChI=1S/C14H13BN3O2.C13H11BN3O2.2H2O/c1-20-14-12-8-17-18(13(12)6-7-16-14)9-10-2-4-11(15-19)5-3-10;18-13-11-7-16-17(12(11)5-6-15-13)8-9-1-3-10(14-19)4-2-9;;/h2-8,19H,9H2,1H3;1-7,19H,8H2,(H,15,18);2*1H2
InChIKeyTZILGACPDBQRNT-UHFFFAOYSA-N
MW554.18 g/mol
LogP-0.91
Rot. Bonds7

About CID 167551519

CID 167551519 (PubChem CID 167551519) has the molecular formula C27H28B2N6O6 and a molecular weight of 554.18 g/mol.

Molecular Properties

Compound NameCID 167551519
PubChem CID167551519
Molecular FormulaC27H28B2N6O6
Molecular Weight554.18 g/mol
Exact Mass554.23
IUPAC Name—
SMILESCOc1nccc2c1cnn2Cc1ccc([B]O)cc1.O.O.O=c1[nH]ccc2c1cnn2Cc1ccc([B]O)cc1
InChIInChI=1S/C14H13BN3O2.C13H11BN3O2.2H2O/c1-20-14-12-8-17-18(13(12)6-7-16-14)9-10-2-4-11(15-19)5-3-10;18-13-11-7-16-17(12(11)5-6-15-13)8-9-1-3-10(14-19)4-2-9;;/h2-8,19H,9H2,1H3;1-7,19H,8H2,(H,15,18);2*1H2
InChIKeyTZILGACPDBQRNT-UHFFFAOYSA-N
XLogP-0.91
TPSA194.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.18
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167551519?
The IUPAC name of CID 167551519 (CID 167551519) is not available.
What is the SMILES notation for CID 167551519?
The canonical SMILES for CID 167551519 is COc1nccc2c1cnn2Cc1ccc([B]O)cc1.O.O.O=c1[nH]ccc2c1cnn2Cc1ccc([B]O)cc1.
What is the InChIKey of CID 167551519?
The InChIKey is TZILGACPDBQRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN3O2.C13H11BN3O2.2H2O/c1-20-14-12-8-17-18(13(12)6-7-16-14)9-10-2-4-11(15-19)5-3-10;18-13-11-7-16-17(12(11)5-6-15-13)8-9-1-3-10(14-19)4-2-9;;/h2-8,19H,9H2,1H3;1-7,19H,8H2,(H,15,18);2*1H2.
What are the key properties of CID 167551519?
CID 167551519 has a molecular weight of 554.18 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167551519 is sourced from PubChem (CID 167551519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).