bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron

C46H42F12FeP2 — CID 155886280

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron
SMILESC1CCCC1.CC(C1CCCC1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe]
InChIInChI=1S/C41H32F12P2.C5H10.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-9,11-15,18-25,34-35H,10,16-17H2,1H3;1-5H2;
InChIKeyUGNFNGUNDBJCHZ-UHFFFAOYSA-N
MW940.61 g/mol
LogP13.87
Rot. Bonds8

About bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron

bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron (PubChem CID 155886280) has the molecular formula C46H42F12FeP2 and a molecular weight of 940.61 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron
PubChem CID155886280
Molecular FormulaC46H42F12FeP2
Molecular Weight940.61 g/mol
Exact Mass940.19
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron
SMILESC1CCCC1.CC(C1CCCC1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe]
InChIInChI=1S/C41H32F12P2.C5H10.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-9,11-15,18-25,34-35H,10,16-17H2,1H3;1-5H2;
InChIKeyUGNFNGUNDBJCHZ-UHFFFAOYSA-N
XLogP13.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.61
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron
CID 162302609
cyclopentane;dicyclohexyl-[2-[2-[1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;[4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]-diphenylphosphane;iron
CID 162300087
carbanide;cyclopentane;dicyclohexyl-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;iron(2+)
CID 155819532
(S)-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-[2-[2-bis[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phosphanylphenyl]cyclopentyl]methanamine
CID 166984282
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[(1R)-1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane
CID 98462259
[2-[2-[(1R)-1-bis[3-methyl-5-(trifluoromethyl)phenyl]phosphanylethyl]cyclopentyl]phenyl]-dicyclohexylphosphane;(1R,2R)-2-tert-butyl-1-[(1R,2R)-2-tert-butyl-1,3-dihydroisophosphindol-1-yl]-1,3-dihydroisophosphindole;cyclopentane;[4-(5-diphenylphosphanyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]-diphenylphosphane;(17-diphenylphosphanyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl)-diphenylphosphane;iron
CID 162274489
[2-[(1S,2R)-2-diphenylphosphanylcyclopentyl]phenyl]-diphenylphosphane
CID 101125838
1-[2-(1-diphenylphosphanylethyl)cyclopentyl]ethyl-diphenylphosphane
CID 23403232
bis[3,5-bis(trifluoromethyl)phenyl]-[[2-(2-dicyclohexylphosphanylphenyl)cyclopentyl]methyl]phosphane
CID 90921653
ditert-butyl-[[2-(2-diphenylphosphanylphenyl)cyclopentyl]methyl]phosphane
CID 137471998
bis[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-[2-(2-diphenylphosphanylphenyl)cyclopenta-2,4-dien-1-yl]ethyl]phosphane;cyclopenta-1,3-diene;iron(2+)
CID 71310302
[2-[5-[(1R)-1-bis[3,5-bis(trifluoromethyl)phenyl]phosphanylethyl]cyclopenta-1,3-dien-1-yl]phenyl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane
CID 71310311

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron (CID 155886280) is bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron is C1CCCC1.CC(C1CCCC1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe].
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron?
The InChIKey is UGNFNGUNDBJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F12P2.C5H10.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-9,11-15,18-25,34-35H,10,16-17H2,1H3;1-5H2;.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron?
bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron has a molecular weight of 940.61 g/mol, XLogP of 13.87, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron is sourced from PubChem (CID 155886280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).