6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C16H11F10IrNO2 — CID 58983216

IUPAC6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFc1c[c-]c(C2=NC(F)(F)C(F)(F)C(F)(F)C2(F)F)c(F)c1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H2F10N.C5H8O2.Ir/c12-4-1-2-5(6(13)3-4)7-8(14,15)9(16,17)10(18,19)11(20,21)22-7;1-4(6)3-5(2)7;/h1,3H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyVKCKBVNIYZMYOF-LWFKIUJUSA-O
MW631.47 g/mol
LogP5.08
Rot. Bonds2

About 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983216) has the molecular formula C16H11F10IrNO2 and a molecular weight of 631.47 g/mol. Its IUPAC name is 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983216
Molecular FormulaC16H11F10IrNO2
Molecular Weight631.47 g/mol
Exact Mass632.03
IUPAC Name6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFc1c[c-]c(C2=NC(F)(F)C(F)(F)C(F)(F)C2(F)F)c(F)c1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C11H2F10N.C5H8O2.Ir/c12-4-1-2-5(6(13)3-4)7-8(14,15)9(16,17)10(18,19)11(20,21)22-7;1-4(6)3-5(2)7;/h1,3H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyVKCKBVNIYZMYOF-LWFKIUJUSA-O
XLogP5.08
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983216) is 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is Fc1c[c-]c(C2=NC(F)(F)C(F)(F)C(F)(F)C2(F)F)c(F)c1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is VKCKBVNIYZMYOF-LWFKIUJUSA-O. The full InChI is InChI=1S/C11H2F10N.C5H8O2.Ir/c12-4-1-2-5(6(13)3-4)7-8(14,15)9(16,17)10(18,19)11(20,21)22-7;1-4(6)3-5(2)7;/h1,3H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 631.47 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorobenzene-6-id-1-yl)-2,2,3,3,4,4,5,5-octafluoropyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).