CID 135082204

C70H28Au2F30FeP2 — CID 135082204

IUPAC—
SMILESFc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.[Au+3].[Au+3].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe]
InChIInChI=1S/2C17H14P.6C6F5.2Au.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;6*7-2-1-3(8)5(10)6(11)4(2)9;;;/h2*1-14H;;;;;;;;;/q;;6*-1;2*+3;
InChIKeyJZCKBTONJFZJJM-UHFFFAOYSA-N
MW1950.66 g/mol
LogP20.05
Rot. Bonds6

About CID 135082204

CID 135082204 (PubChem CID 135082204) has the molecular formula C70H28Au2F30FeP2 and a molecular weight of 1950.66 g/mol.

Molecular Properties

Compound NameCID 135082204
PubChem CID135082204
Molecular FormulaC70H28Au2F30FeP2
Molecular Weight1950.66 g/mol
Exact Mass1949.99
IUPAC Name—
SMILESFc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.[Au+3].[Au+3].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe]
InChIInChI=1S/2C17H14P.6C6F5.2Au.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;6*7-2-1-3(8)5(10)6(11)4(2)9;;;/h2*1-14H;;;;;;;;;/q;;6*-1;2*+3;
InChIKeyJZCKBTONJFZJJM-UHFFFAOYSA-N
XLogP20.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001950.66
LogP ≤ 520.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 11040480
carbanide;bis(dimethanidyl(diphenyl)phosphanium);gold;gold(3+);bis(1,2,3,4,5-pentafluorobenzene-6-ide)
CID 134901244
nickel;1,2,3,4,5-pentafluorobenzene-6-ide;toluene
CID 87365885
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CID 10959964
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iron dihydride;tetrakis(triphenylphosphane)
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Frequently Asked Questions

What is the IUPAC name of CID 135082204?
The IUPAC name of CID 135082204 (CID 135082204) is not available.
What is the SMILES notation for CID 135082204?
The canonical SMILES for CID 135082204 is Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.Fc1[c-]c(F)c(F)c(F)c1F.[Au+3].[Au+3].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe].
What is the InChIKey of CID 135082204?
The InChIKey is JZCKBTONJFZJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14P.6C6F5.2Au.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;6*7-2-1-3(8)5(10)6(11)4(2)9;;;/h2*1-14H;;;;;;;;;/q;;6*-1;2*+3;.
What are the key properties of CID 135082204?
CID 135082204 has a molecular weight of 1950.66 g/mol, XLogP of 20.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135082204 is sourced from PubChem (CID 135082204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).