CID 161208590

C31H40BNOP2Ru+3 — CID 161208590

IUPAC—
SMILESCCNCC[PH+](c1ccccc1)c1ccccc1.CC[PH+](c1ccccc1)c1ccccc1.[B].[CH-]=O.[H][H].[Ru+2]
InChIInChI=1S/C16H20NP.C14H15P.CHO.B.Ru.H2/c1-2-17-13-14-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2;;;/h3-12,17H,2,13-14H2,1H3;3-12H,2H2,1H3;1H;;;1H/q;;-1;;+2;/p+2
InChIKeyHOZIFAKXXLHOIP-UHFFFAOYSA-P
MW616.50 g/mol
LogP4.92
Rot. Bonds9

About CID 161208590

CID 161208590 (PubChem CID 161208590) has the molecular formula C31H40BNOP2Ru+3 and a molecular weight of 616.50 g/mol.

Molecular Properties

Compound NameCID 161208590
PubChem CID161208590
Molecular FormulaC31H40BNOP2Ru+3
Molecular Weight616.50 g/mol
Exact Mass617.17
IUPAC Name—
SMILESCCNCC[PH+](c1ccccc1)c1ccccc1.CC[PH+](c1ccccc1)c1ccccc1.[B].[CH-]=O.[H][H].[Ru+2]
InChIInChI=1S/C16H20NP.C14H15P.CHO.B.Ru.H2/c1-2-17-13-14-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2;;;/h3-12,17H,2,13-14H2,1H3;3-12H,2H2,1H3;1H;;;1H/q;;-1;;+2;/p+2
InChIKeyHOZIFAKXXLHOIP-UHFFFAOYSA-P
XLogP4.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161208590?
The IUPAC name of CID 161208590 (CID 161208590) is not available.
What is the SMILES notation for CID 161208590?
The canonical SMILES for CID 161208590 is CCNCC[PH+](c1ccccc1)c1ccccc1.CC[PH+](c1ccccc1)c1ccccc1.[B].[CH-]=O.[H][H].[Ru+2].
What is the InChIKey of CID 161208590?
The InChIKey is HOZIFAKXXLHOIP-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H20NP.C14H15P.CHO.B.Ru.H2/c1-2-17-13-14-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2;;;/h3-12,17H,2,13-14H2,1H3;3-12H,2H2,1H3;1H;;;1H/q;;-1;;+2;/p+2.
What are the key properties of CID 161208590?
CID 161208590 has a molecular weight of 616.50 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161208590 is sourced from PubChem (CID 161208590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).