cobalt(3+) ion 3-(methoxycarbonyl)cyclopenta-2,4-dien-1-ide tetraphenylcyclobut-3-ene-1,2-diide

• ChemBase ID: 134921
• Molecular Formular: C35H27CoO2
• Molecular Mass: 538.52088
• Monoisotopic Mass: 538.1343001
• SMILES: COC(=O)C1=C[CH-]C=C1.c1ccc(cc1)[C-]1C(=C([C-]1c1ccccc1)c1ccccc1)c1ccccc1.[Co+3]
• Canonical SMILES: c1ccc(cc1)[C-]1[C-](c2ccccc2)C(=C1c1ccccc1)c1ccccc1.COC(=O)C1=C[CH-]C=C1.[Co+3]
• InChI: InChI=1S/C28H20.C7H7O2.Co/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22)28(24-19-11-4-12-20-24)27(25)23-17-9-3-10-18-23;1-9-7(8)6-4-2-3-5-6;/h1-20H;2-5H,1H3;/q-2;-1;+3
• InChIKey: HFPPVTQKDSKEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cobalt(3+) ion 3-(methoxycarbonyl)cyclopenta-2,4-dien-1-ide tetraphenylcyclobut-3-ene-1,2-diide
• IUPAC Traditional name: cobalt(3+) ion 3-(methoxycarbonyl)cyclopenta-2,4-dien-1-ide tetraphenylcyclobut-3-ene-1,2-diide
• Synonyms: (Carbomethoxycyclopentadiene)(tetraphenylcyclobutadiene)cobalt(I); (甲氧羰基环戊二烯)(四苯基环丁二烯)钴(I)

Database IDs

• MDL Number: MFCD08561134
• PubChem SID: 24884508

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.379484
• LogD (pH = 7.4): 0.379484
• Log P: 7.2897964
• Molar Refractivity: 117.5046 cm^3
• Polarizability: 46.03603 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224 °C (dec.)

Safety Information

• German water hazard class: 2

Product Information

• Purity: 95%
• Impurities: 2% Diphenylacetylene
• Empirical Formula (Hill Notation): C35H27CoO2