CID 11966755

C28H28BClN6O2PRu — CID 11966755

IUPAC—
SMILESC=C(/C=C\P(c1ccccc1)c1ccccc1)C(=O)OCC.Cl[Ru+].c1cnn([B-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C19H19O2P.C9H9BN6.ClH.Ru/c1-3-21-19(20)16(2)14-15-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;/h4-15H,2-3H2,1H3;1-9H;1H;/q;-1;;+2/p-1/b15-14-;;;
InChIKeyVLVUTMPIOOKXGE-VBPHADAZSA-M
MW658.88 g/mol
LogP4.64
Rot. Bonds9

About CID 11966755

CID 11966755 (PubChem CID 11966755) has the molecular formula C28H28BClN6O2PRu and a molecular weight of 658.88 g/mol.

Molecular Properties

Compound NameCID 11966755
PubChem CID11966755
Molecular FormulaC28H28BClN6O2PRu
Molecular Weight658.88 g/mol
Exact Mass659.08
IUPAC Name—
SMILESC=C(/C=C\P(c1ccccc1)c1ccccc1)C(=O)OCC.Cl[Ru+].c1cnn([B-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C19H19O2P.C9H9BN6.ClH.Ru/c1-3-21-19(20)16(2)14-15-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;/h4-15H,2-3H2,1H3;1-9H;1H;/q;-1;;+2/p-1/b15-14-;;;
InChIKeyVLVUTMPIOOKXGE-VBPHADAZSA-M
XLogP4.64
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.88
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11966755?
The IUPAC name of CID 11966755 (CID 11966755) is not available.
What is the SMILES notation for CID 11966755?
The canonical SMILES for CID 11966755 is C=C(/C=C\P(c1ccccc1)c1ccccc1)C(=O)OCC.Cl[Ru+].c1cnn([B-](n2cccn2)n2cccn2)c1.
What is the InChIKey of CID 11966755?
The InChIKey is VLVUTMPIOOKXGE-VBPHADAZSA-M. The full InChI is InChI=1S/C19H19O2P.C9H9BN6.ClH.Ru/c1-3-21-19(20)16(2)14-15-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;/h4-15H,2-3H2,1H3;1-9H;1H;/q;-1;;+2/p-1/b15-14-;;;.
What are the key properties of CID 11966755?
CID 11966755 has a molecular weight of 658.88 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11966755 is sourced from PubChem (CID 11966755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).