1-[tris(2-oxoazepan-1-yl)dirhodium-1-yl]azepan-2-one; bis(acetonitrile)

• ChemBase ID: 303816
• Molecular Formular: C28H46N6O4Rh2
• Molecular Mass: 736.51364
• Monoisotopic Mass: 736.16906198
• SMILES: O=C1CCCCCN1[Rh](N1C(=O)CCCCC1)[Rh](N1C(=O)CCCCC1)N1C(=O)CCCCC1.C(#N)C.C(#N)C
• Canonical SMILES: O=C1CCCCCN1[Rh](N1CCCCCC1=O)[Rh](N1CCCCCC1=O)N1CCCCCC1=O.CC#N.CC#N
• InChI: InChI=1S/4C6H11NO.2C2H3N.2Rh/c4*8-6-4-2-1-3-5-7-6;2*1-2-3;;/h4*1-5H2,(H,7,8);2*1H3;;/q;;;;;;2*+2/p-4
• InChIKey: GTCJIPCWQMKIPP-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[tris(2-oxoazepan-1-yl)dirhodium-1-yl]azepan-2-one; bis(acetonitrile)
• IUPAC Traditional name: 1-[tris(2-oxoazepan-1-yl)dirhodium-1-yl]azepan-2-one; bis(acetonitrile)
• Synonyms: Rh2(capy)4; Dirhodium(II) tetrakis(caprolactam), complex with acetonitrile (1:2); 四己内酰胺二铑(II), 乙腈络合物(1:2)

Database IDs

• CAS Number: 138984-26-6
• MDL Number: MFCD00467690

CALCULATED PROPERTIES

• Polarizability: 56.62036 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9004
• LogD (pH = 7.4): 1.9004
• Log P: 1.9004
• Molar Refractivity: 122.6396 cm^3

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 否