cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron

C46H63F3FeP2 — CID 162302609

IUPACcyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron
SMILESC1CCCC1.Cc1cc(C)cc(P(c2cc(C)cc(C(F)(F)F)c2)[C@H](C)C2CCCC2c2ccccc2P(C2CCCCC2)C2CCCCC2)c1.[Fe]
InChIInChI=1S/C41H53F3P2.C5H10.Fe/c1-28-22-29(2)25-35(24-28)45(36-26-30(3)23-32(27-36)41(42,43)44)31(4)37-19-13-20-38(37)39-18-11-12-21-40(39)46(33-14-7-5-8-15-33)34-16-9-6-10-17-34;1-2-4-5-3-1;/h11-12,18,21-27,31,33-34,37-38H,5-10,13-17,19-20H2,1-4H3;1-5H2;/t31-,37?,38?,45?;;/m1../s1
InChIKeyXDJKWXJXURKBIR-XBZFEGFBSA-N
MW790.80 g/mol
LogP13.76
Rot. Bonds8

About cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron

cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron (PubChem CID 162302609) has the molecular formula C46H63F3FeP2 and a molecular weight of 790.80 g/mol. Its IUPAC name is cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron
PubChem CID162302609
Molecular FormulaC46H63F3FeP2
Molecular Weight790.80 g/mol
Exact Mass790.37
IUPAC Namecyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron
SMILESC1CCCC1.Cc1cc(C)cc(P(c2cc(C)cc(C(F)(F)F)c2)[C@H](C)C2CCCC2c2ccccc2P(C2CCCCC2)C2CCCCC2)c1.[Fe]
InChIInChI=1S/C41H53F3P2.C5H10.Fe/c1-28-22-29(2)25-35(24-28)45(36-26-30(3)23-32(27-36)41(42,43)44)31(4)37-19-13-20-38(37)39-18-11-12-21-40(39)46(33-14-7-5-8-15-33)34-16-9-6-10-17-34;1-2-4-5-3-1;/h11-12,18,21-27,31,33-34,37-38H,5-10,13-17,19-20H2,1-4H3;1-5H2;/t31-,37?,38?,45?;;/m1../s1
InChIKeyXDJKWXJXURKBIR-XBZFEGFBSA-N
XLogP13.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.80
LogP ≤ 513.76
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-[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
bis[3,5-bis(trifluoromethyl)phenyl]-[1-[2-(2-diphenylphosphanylphenyl)cyclopentyl]ethyl]phosphane;cyclopentane;iron
CID 155886280
[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
bis[3,5-bis(trifluoromethyl)phenyl]-[[2-(2-dicyclohexylphosphanylphenyl)cyclopentyl]methyl]phosphane
CID 90921653
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
bis[3,5-bis(trifluoromethyl)phenyl]-[2-[(1S)-1-dicyclohexylphosphanylethyl]cyclopentyl]phosphane
CID 89432891
[2-[(1R)-1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-tert-butyl-oxophosphanium;cyclopentane;iron
CID 162302603
[2-[2,6-bis(3,5-dimethylphenyl)phenyl]phenyl]-dicyclohexylphosphane
CID 141479117
bis(3,5-dimethylphenyl)-[(1S)-1-(2-dinaphthalen-1-ylphosphanylcyclopentyl)ethyl]phosphane
CID 98067314
[2-[2,6-bis(3-methylphenyl)phenyl]phenyl]-dicyclohexylphosphane
CID 141479114
di(cyclobutyl)-[2-di(cyclobutyl)phosphanylphenyl]phosphane
CID 90110127

Frequently Asked Questions

What is the IUPAC name of cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron?
The IUPAC name of cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron (CID 162302609) is cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron.
What is the SMILES notation for cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron?
The canonical SMILES for cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron is C1CCCC1.Cc1cc(C)cc(P(c2cc(C)cc(C(F)(F)F)c2)[C@H](C)C2CCCC2c2ccccc2P(C2CCCCC2)C2CCCCC2)c1.[Fe].
What is the InChIKey of cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron?
The InChIKey is XDJKWXJXURKBIR-XBZFEGFBSA-N. The full InChI is InChI=1S/C41H53F3P2.C5H10.Fe/c1-28-22-29(2)25-35(24-28)45(36-26-30(3)23-32(27-36)41(42,43)44)31(4)37-19-13-20-38(37)39-18-11-12-21-40(39)46(33-14-7-5-8-15-33)34-16-9-6-10-17-34;1-2-4-5-3-1;/h11-12,18,21-27,31,33-34,37-38H,5-10,13-17,19-20H2,1-4H3;1-5H2;/t31-,37?,38?,45?;;/m1../s1.
What are the key properties of cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron?
cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron has a molecular weight of 790.80 g/mol, XLogP of 13.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;dicyclohexyl-[2-[2-[(1R)-1-[(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]phosphanyl]ethyl]cyclopentyl]phenyl]phosphane;iron is sourced from PubChem (CID 162302609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).