CID 6395483

C52H110O16P2Ru4Se2+2 — CID 6395483

IUPAC—
SMILESCOC1CCC([PH+](C2CCC(OC)CC2)C2CCC(OC)CC2)CC1.COC1CCC([PH+](C2CCC(OC)CC2)C2CCC(OC)CC2)CC1.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[Ru+2].[Ru+2].[Ru+3].[Ru+3].[Se].[Se]
InChIInChI=1S/2C21H39O3P.10CH3O.4Ru.2Se/c2*1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;10*1-2;;;;;;/h2*16-21H,4-15H2,1-3H3;10*2H,1H2;;;;;;/q;;10*-1;2*+2;2*+3;;/p+2
InChIKeyOMSLLQDBDCTKTB-UHFFFAOYSA-P
MW1615.58 g/mol
LogP10.88
Rot. Bonds12

About CID 6395483

CID 6395483 (PubChem CID 6395483) has the molecular formula C52H110O16P2Ru4Se2+2 and a molecular weight of 1615.58 g/mol.

Molecular Properties

Compound NameCID 6395483
PubChem CID6395483
Molecular FormulaC52H110O16P2Ru4Se2+2
Molecular Weight1615.58 g/mol
Exact Mass1620.18
IUPAC Name—
SMILESCOC1CCC([PH+](C2CCC(OC)CC2)C2CCC(OC)CC2)CC1.COC1CCC([PH+](C2CCC(OC)CC2)C2CCC(OC)CC2)CC1.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[Ru+2].[Ru+2].[Ru+3].[Ru+3].[Se].[Se]
InChIInChI=1S/2C21H39O3P.10CH3O.4Ru.2Se/c2*1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;10*1-2;;;;;;/h2*16-21H,4-15H2,1-3H3;10*2H,1H2;;;;;;/q;;10*-1;2*+2;2*+3;;/p+2
InChIKeyOMSLLQDBDCTKTB-UHFFFAOYSA-P
XLogP10.88
TPSA257.68 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001615.58
LogP ≤ 510.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 6395483?
The IUPAC name of CID 6395483 (CID 6395483) is not available.
What is the SMILES notation for CID 6395483?
The canonical SMILES for CID 6395483 is COC1CCC([PH+](C2CCC(OC)CC2)C2CCC(OC)CC2)CC1.COC1CCC([PH+](C2CCC(OC)CC2)C2CCC(OC)CC2)CC1.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[CH2-]O.[Ru+2].[Ru+2].[Ru+3].[Ru+3].[Se].[Se].
What is the InChIKey of CID 6395483?
The InChIKey is OMSLLQDBDCTKTB-UHFFFAOYSA-P. The full InChI is InChI=1S/2C21H39O3P.10CH3O.4Ru.2Se/c2*1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21;10*1-2;;;;;;/h2*16-21H,4-15H2,1-3H3;10*2H,1H2;;;;;;/q;;10*-1;2*+2;2*+3;;/p+2.
What are the key properties of CID 6395483?
CID 6395483 has a molecular weight of 1615.58 g/mol, XLogP of 10.88, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6395483 is sourced from PubChem (CID 6395483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).