CID 71484511

C19H20F6FeNOP+2 — CID 71484511

IUPAC—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(C(F)(F)F)C(F)(F)F)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H15F6NOP.C5H5.Fe/c1-12(2,3)10-7-22-11(21-10)8-5-4-6-9(8)23(13(15,16)17)14(18,19)20;1-2-4-5-3-1;/h4-6,10H,7H2,1-3H3;1-5H;/q;;+2/t10-;;/m1../s1
InChIKeyCXOPFBUCGBKOOX-YQFADDPSSA-N
MW479.18 g/mol
LogP6.10
Rot. Bonds2

About CID 71484511

CID 71484511 (PubChem CID 71484511) has the molecular formula C19H20F6FeNOP+2 and a molecular weight of 479.18 g/mol.

Molecular Properties

Compound NameCID 71484511
PubChem CID71484511
Molecular FormulaC19H20F6FeNOP+2
Molecular Weight479.18 g/mol
Exact Mass479.05
IUPAC Name—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(C(F)(F)F)C(F)(F)F)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H15F6NOP.C5H5.Fe/c1-12(2,3)10-7-22-11(21-10)8-5-4-6-9(8)23(13(15,16)17)14(18,19)20;1-2-4-5-3-1;/h4-6,10H,7H2,1-3H3;1-5H;/q;;+2/t10-;;/m1../s1
InChIKeyCXOPFBUCGBKOOX-YQFADDPSSA-N
XLogP6.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.18
LogP ≤ 56.10
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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Frequently Asked Questions

What is the IUPAC name of CID 71484511?
The IUPAC name of CID 71484511 (CID 71484511) is not available.
What is the SMILES notation for CID 71484511?
The canonical SMILES for CID 71484511 is CC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2P(C(F)(F)F)C(F)(F)F)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71484511?
The InChIKey is CXOPFBUCGBKOOX-YQFADDPSSA-N. The full InChI is InChI=1S/C14H15F6NOP.C5H5.Fe/c1-12(2,3)10-7-22-11(21-10)8-5-4-6-9(8)23(13(15,16)17)14(18,19)20;1-2-4-5-3-1;/h4-6,10H,7H2,1-3H3;1-5H;/q;;+2/t10-;;/m1../s1.
What are the key properties of CID 71484511?
CID 71484511 has a molecular weight of 479.18 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71484511 is sourced from PubChem (CID 71484511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).