CAS 544461-38-3|λ2-iron(2+) ion bis(3-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tr...

General Information

Structure

Molecular Formula

C₅₄H₄₀FeP₂

Molecular Mass

806.687922

Exact Mass

806.19546204

Charge

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

Canonic Smiles

[CH-]1C=CC(=C1)P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3.[CH-]1C=CC(=C1)P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3.[Fe+2]

Isomeric 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]

Calculated Properties

JChem

Acid pKa

14.280155

H Acceptors

H Donor

LogD (pH = 5.5)

6.069979

LogD (pH = 7.4)

6.073258

Log P

7.57

Molar Refractivity

118.7317

Polarizability

50.4265

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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)

IUPAC Traditional name

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)

Synonyms

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-BINAPHANE1,1′-Bis[(11bs)-3,5-dihydro-4H-dinaphtho[2,1-c:1′,2′-e]phosphenpin-4yl]ferrocene(S,S)-f-联萘1,1′-Bis[(S)-4,5-dihydro-3H-binaphtho[2,1-c:1′,2′-e]phosphepino]ferrocene

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties