CID 161450502

C18H21BN3O2Pt — CID 161450502

IUPAC—
SMILESCC(=O)C=C(C)O.[B]1N(c2ccccc2)CCN1c1ccccn1.[Pt]
InChIInChI=1S/C13H13BN3.C5H8O2.Pt/c1-2-6-12(7-3-1)16-10-11-17(14-16)13-8-4-5-9-15-13;1-4(6)3-5(2)7;/h1-9H,10-11H2;3,6H,1-2H3;
InChIKeyOHYKIDVALPWEHO-UHFFFAOYSA-N
MW517.28 g/mol
LogP2.98
Rot. Bonds3

About CID 161450502

CID 161450502 (PubChem CID 161450502) has the molecular formula C18H21BN3O2Pt and a molecular weight of 517.28 g/mol.

Molecular Properties

Compound NameCID 161450502
PubChem CID161450502
Molecular FormulaC18H21BN3O2Pt
Molecular Weight517.28 g/mol
Exact Mass517.14
IUPAC Name—
SMILESCC(=O)C=C(C)O.[B]1N(c2ccccc2)CCN1c1ccccn1.[Pt]
InChIInChI=1S/C13H13BN3.C5H8O2.Pt/c1-2-6-12(7-3-1)16-10-11-17(14-16)13-8-4-5-9-15-13;1-4(6)3-5(2)7;/h1-9H,10-11H2;3,6H,1-2H3;
InChIKeyOHYKIDVALPWEHO-UHFFFAOYSA-N
XLogP2.98
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161450502?
The IUPAC name of CID 161450502 (CID 161450502) is not available.
What is the SMILES notation for CID 161450502?
The canonical SMILES for CID 161450502 is CC(=O)C=C(C)O.[B]1N(c2ccccc2)CCN1c1ccccn1.[Pt].
What is the InChIKey of CID 161450502?
The InChIKey is OHYKIDVALPWEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN3.C5H8O2.Pt/c1-2-6-12(7-3-1)16-10-11-17(14-16)13-8-4-5-9-15-13;1-4(6)3-5(2)7;/h1-9H,10-11H2;3,6H,1-2H3;.
What are the key properties of CID 161450502?
CID 161450502 has a molecular weight of 517.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161450502 is sourced from PubChem (CID 161450502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).