λ2-iron(2+) ion bis(3-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 135620
• Molecular Formular: C54H40FeP2
• Molecular Mass: 806.687922
• Monoisotopic Mass: 806.19546204
• SMILES: c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CP(C1)C1=C[CH-]C=C1.c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CP(C1)C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC(=C1)P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3.[CH-]1C=CC(=C1)P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3.[Fe+2]
• InChI: InChI=1S/2C27H20P.Fe/c2*1-5-11-24-19(7-1)13-15-21-17-28(23-9-3-4-10-23)18-22-16-14-20-8-2-6-12-25(20)27(22)26(21)24;/h2*1-16H,17-18H2;/q2*-1;+2
• InChIKey: FAODJWUILAQKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Bis[(11bs)-3,5-dihydro-4H-dinaphtho[2,1-c:1′,2′-e]phosphenpin-4yl]ferrocene; 1,1′-Bis[(S)-4,5-dihydro-3H-binaphtho[2,1-c:1′,2′-e]phosphepino]ferrocene; (S,S)-f-BINAPHANE; 1,1′-双[(11bs)-3,5-二氢-4H-联萘并[2,1-c:1′,2′-e]磷杂庚英-4 基]二茂铁; 1,1′-双[(S)-4,5-二氢-3H-联萘并[2,1-c:1′,2′-e]磷杂庚英并]二茂铁; (S,S)-f-联萘

Database IDs

• CAS Number: 544461-38-3
• MDL Number: MFCD09842757
• PubChem SID: 162229894
• PubChem CID: 71309339

CALCULATED PROPERTIES

• Acid pKa: 14.280155
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.069979
• LogD (pH = 7.4): 6.073258
• Log P: 7.57
• Molar Refractivity: 118.7317 cm^3
• Polarizability: 50.4265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C54H40P2Fe

DETAILS

Sigma Aldrich - 685925

Legal Information
Sold in collaboration with Chiral Quest for research purposes only. US Patent No.: 6,828,271.