1,1-dichloro-1-nioba-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]

• ChemBase ID: 106823
• Molecular Formular: C10H10Cl2Nb
• Molecular Mass: 293.99878
• Monoisotopic Mass: 292.92233368
• SMILES: Cl[Nb]12345678(Cl)(C9C1C2C3C49)C1C5C6C7C81
• Canonical SMILES: C12C3C4C5C1[Nb]16782345(C2C1C7C8C62)(Cl)Cl
• InChI: InChI=1S/2C5H5.2ClH.Nb/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2
• InChIKey: CYMWZQTUXXEBCR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-1-nioba-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]
• IUPAC Traditional name: 1,1-dichloro-1-nioba-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]
• Synonyms: BIS(CYCLOPENTADIENYL)NIOBIUM DICHLORIDE

Database IDs

• CAS Number: 12793-14-5
• PubChem SID: 162088788
• PubChem CID: 11984964

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.294
• LogD (pH = 7.4): -0.294
• Log P: -0.294
• Molar Refractivity: 45.0136 cm^3
• Polarizability: 23.4733 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201554

MP Biomedicals Rare Chemical collection