CID 167615118

C28H27B2N8O6 — CID 167615118

IUPAC—
SMILESNC(=O)c1cc2c(cn1)ncn2Cc1ccc(B(O)O)cc1.NC(=O)c1cc2ncn(Cc3ccc([B]O)cc3)c2cn1.O
InChIInChI=1S/C14H13BN4O3.C14H12BN4O2.H2O/c16-14(20)11-5-13-12(6-17-11)18-8-19(13)7-9-1-3-10(4-2-9)15(21)22;16-14(20)12-5-11-13(6-17-12)19(8-18-11)7-9-1-3-10(15-21)4-2-9;/h1-6,8,21-22H,7H2,(H2,16,20);1-6,8,21H,7H2,(H2,16,20);1H2
InChIKeyKCZRVECLSIQDMR-UHFFFAOYSA-N
MW593.20 g/mol
LogP-1.75
Rot. Bonds8

About CID 167615118

CID 167615118 (PubChem CID 167615118) has the molecular formula C28H27B2N8O6 and a molecular weight of 593.20 g/mol.

Molecular Properties

Compound NameCID 167615118
PubChem CID167615118
Molecular FormulaC28H27B2N8O6
Molecular Weight593.20 g/mol
Exact Mass593.22
IUPAC Name—
SMILESNC(=O)c1cc2c(cn1)ncn2Cc1ccc(B(O)O)cc1.NC(=O)c1cc2ncn(Cc3ccc([B]O)cc3)c2cn1.O
InChIInChI=1S/C14H13BN4O3.C14H12BN4O2.H2O/c16-14(20)11-5-13-12(6-17-11)18-8-19(13)7-9-1-3-10(4-2-9)15(21)22;16-14(20)12-5-11-13(6-17-12)19(8-18-11)7-9-1-3-10(15-21)4-2-9;/h1-6,8,21-22H,7H2,(H2,16,20);1-6,8,21H,7H2,(H2,16,20);1H2
InChIKeyKCZRVECLSIQDMR-UHFFFAOYSA-N
XLogP-1.75
TPSA239.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.20
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 167615118?
The IUPAC name of CID 167615118 (CID 167615118) is not available.
What is the SMILES notation for CID 167615118?
The canonical SMILES for CID 167615118 is NC(=O)c1cc2c(cn1)ncn2Cc1ccc(B(O)O)cc1.NC(=O)c1cc2ncn(Cc3ccc([B]O)cc3)c2cn1.O.
What is the InChIKey of CID 167615118?
The InChIKey is KCZRVECLSIQDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN4O3.C14H12BN4O2.H2O/c16-14(20)11-5-13-12(6-17-11)18-8-19(13)7-9-1-3-10(4-2-9)15(21)22;16-14(20)12-5-11-13(6-17-12)19(8-18-11)7-9-1-3-10(15-21)4-2-9;/h1-6,8,21-22H,7H2,(H2,16,20);1-6,8,21H,7H2,(H2,16,20);1H2.
What are the key properties of CID 167615118?
CID 167615118 has a molecular weight of 593.20 g/mol, XLogP of -1.75, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167615118 is sourced from PubChem (CID 167615118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).