CID 58036706

C18H24B2N6Pt — CID 58036706

IUPAC—
SMILESCC(C(C)N1[B]N(c2ccccn2)CC1)N1[B]N(c2ccccn2)CC1.[Pt]
InChIInChI=1S/C18H24B2N6.Pt/c1-15(23-11-13-25(19-23)17-7-3-5-9-21-17)16(2)24-12-14-26(20-24)18-8-4-6-10-22-18;/h3-10,15-16H,11-14H2,1-2H3;
InChIKeyWENAIJCXSLGPPM-UHFFFAOYSA-N
MW541.13 g/mol
LogP1.26
Rot. Bonds5

About CID 58036706

CID 58036706 (PubChem CID 58036706) has the molecular formula C18H24B2N6Pt and a molecular weight of 541.13 g/mol.

Molecular Properties

Compound NameCID 58036706
PubChem CID58036706
Molecular FormulaC18H24B2N6Pt
Molecular Weight541.13 g/mol
Exact Mass541.19
IUPAC Name—
SMILESCC(C(C)N1[B]N(c2ccccn2)CC1)N1[B]N(c2ccccn2)CC1.[Pt]
InChIInChI=1S/C18H24B2N6.Pt/c1-15(23-11-13-25(19-23)17-7-3-5-9-21-17)16(2)24-12-14-26(20-24)18-8-4-6-10-22-18;/h3-10,15-16H,11-14H2,1-2H3;
InChIKeyWENAIJCXSLGPPM-UHFFFAOYSA-N
XLogP1.26
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.13
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 58036706?
The IUPAC name of CID 58036706 (CID 58036706) is not available.
What is the SMILES notation for CID 58036706?
The canonical SMILES for CID 58036706 is CC(C(C)N1[B]N(c2ccccn2)CC1)N1[B]N(c2ccccn2)CC1.[Pt].
What is the InChIKey of CID 58036706?
The InChIKey is WENAIJCXSLGPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24B2N6.Pt/c1-15(23-11-13-25(19-23)17-7-3-5-9-21-17)16(2)24-12-14-26(20-24)18-8-4-6-10-22-18;/h3-10,15-16H,11-14H2,1-2H3;.
What are the key properties of CID 58036706?
CID 58036706 has a molecular weight of 541.13 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036706 is sourced from PubChem (CID 58036706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).