CID 134899865

C43H31F12FeO2P — CID 134899865

IUPAC—
SMILESCC(=O)O[C@H](C)[C]1[CH][CH][CH][C]1P(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.FC(F)(F)c1cccc(C([C]2[CH][CH][CH][CH]2)c2cccc(C(F)(F)F)c2)c1.[Fe]
InChIInChI=1S/C23H18F6O2P.C20H13F6.Fe/c1-14(31-15(2)30)20-10-5-11-21(20)32(18-8-3-6-16(12-18)22(24,25)26)19-9-4-7-17(13-19)23(27,28)29;21-19(22,23)16-9-3-7-14(11-16)18(13-5-1-2-6-13)15-8-4-10-17(12-15)20(24,25)26;/h3-14H,1-2H3;1-12,18H;/t14-;;/m1../s1
InChIKeyZOICOPQIFSXAIS-FMOMHUKBSA-N
MW894.51 g/mol
LogP12.10
Rot. Bonds8

About CID 134899865

CID 134899865 (PubChem CID 134899865) has the molecular formula C43H31F12FeO2P and a molecular weight of 894.51 g/mol.

Molecular Properties

Compound NameCID 134899865
PubChem CID134899865
Molecular FormulaC43H31F12FeO2P
Molecular Weight894.51 g/mol
Exact Mass894.12
IUPAC Name—
SMILESCC(=O)O[C@H](C)[C]1[CH][CH][CH][C]1P(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.FC(F)(F)c1cccc(C([C]2[CH][CH][CH][CH]2)c2cccc(C(F)(F)F)c2)c1.[Fe]
InChIInChI=1S/C23H18F6O2P.C20H13F6.Fe/c1-14(31-15(2)30)20-10-5-11-21(20)32(18-8-3-6-16(12-18)22(24,25)26)19-9-4-7-17(13-19)23(27,28)29;21-19(22,23)16-9-3-7-14(11-16)18(13-5-1-2-6-13)15-8-4-10-17(12-15)20(24,25)26;/h3-14H,1-2H3;1-12,18H;/t14-;;/m1../s1
InChIKeyZOICOPQIFSXAIS-FMOMHUKBSA-N
XLogP12.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.51
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134899865?
The IUPAC name of CID 134899865 (CID 134899865) is not available.
What is the SMILES notation for CID 134899865?
The canonical SMILES for CID 134899865 is CC(=O)O[C@H](C)[C]1[CH][CH][CH][C]1P(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.FC(F)(F)c1cccc(C([C]2[CH][CH][CH][CH]2)c2cccc(C(F)(F)F)c2)c1.[Fe].
What is the InChIKey of CID 134899865?
The InChIKey is ZOICOPQIFSXAIS-FMOMHUKBSA-N. The full InChI is InChI=1S/C23H18F6O2P.C20H13F6.Fe/c1-14(31-15(2)30)20-10-5-11-21(20)32(18-8-3-6-16(12-18)22(24,25)26)19-9-4-7-17(13-19)23(27,28)29;21-19(22,23)16-9-3-7-14(11-16)18(13-5-1-2-6-13)15-8-4-10-17(12-15)20(24,25)26;/h3-14H,1-2H3;1-12,18H;/t14-;;/m1../s1.
What are the key properties of CID 134899865?
CID 134899865 has a molecular weight of 894.51 g/mol, XLogP of 12.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899865 is sourced from PubChem (CID 134899865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).