bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)

C48H33F12FeN3P2 — CID 139251649

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)
SMILESC[C@@H](c1cc[cH-]c1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C43H28F12N3P2.C5H5.Fe/c1-26(36-18-11-19-37(36)59(32-14-7-3-8-15-32)33-16-9-4-10-17-33)58-39(38(56-57-58)27-12-5-2-6-13-27)60(34-22-28(40(44,45)46)20-29(23-34)41(47,48)49)35-24-30(42(50,51)52)21-31(25-35)43(53,54)55;1-2-4-5-3-1;/h2-26H,1H3;1-5H;/q2*-1;+2/t26-;;/m0../s1
InChIKeyIPWXYVIKZSRGST-ROPHLPQBSA-N
MW997.58 g/mol
LogP12.27
Rot. Bonds9

About bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)

bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139251649) has the molecular formula C48H33F12FeN3P2 and a molecular weight of 997.58 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)
PubChem CID139251649
Molecular FormulaC48H33F12FeN3P2
Molecular Weight997.58 g/mol
Exact Mass997.13
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)
SMILESC[C@@H](c1cc[cH-]c1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C43H28F12N3P2.C5H5.Fe/c1-26(36-18-11-19-37(36)59(32-14-7-3-8-15-32)33-16-9-4-10-17-33)58-39(38(56-57-58)27-12-5-2-6-13-27)60(34-22-28(40(44,45)46)20-29(23-34)41(47,48)49)35-24-30(42(50,51)52)21-31(25-35)43(53,54)55;1-2-4-5-3-1;/h2-26H,1H3;1-5H;/q2*-1;+2/t26-;;/m0../s1
InChIKeyIPWXYVIKZSRGST-ROPHLPQBSA-N
XLogP12.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.58
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+) (CID 139251649) is bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+) is C[C@@H](c1cc[cH-]c1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is IPWXYVIKZSRGST-ROPHLPQBSA-N. The full InChI is InChI=1S/C43H28F12N3P2.C5H5.Fe/c1-26(36-18-11-19-37(36)59(32-14-7-3-8-15-32)33-16-9-4-10-17-33)58-39(38(56-57-58)27-12-5-2-6-13-27)60(34-22-28(40(44,45)46)20-29(23-34)41(47,48)49)35-24-30(42(50,51)52)21-31(25-35)43(53,54)55;1-2-4-5-3-1;/h2-26H,1H3;1-5H;/q2*-1;+2/t26-;;/m0../s1.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)?
bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 997.58 g/mol, XLogP of 12.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139251649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).