bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione

C33H33F4IrN4O2 — CID 172907491

IUPACbis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione
SMILESCC(=O)[CH-]C(C)=O.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.[Ir+3]
InChIInChI=1S/2C14H13F2N2.C5H7O2.Ir/c2*1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-4(6)3-5(2)7;/h2*5-8H,1-3H3;3H,1-2H3;/q3*-1;+3
InChIKeyVHDPGOKCNGQRKP-UHFFFAOYSA-N
MW785.86 g/mol
LogP7.41
Rot. Bonds4

About bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione

bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione (PubChem CID 172907491) has the molecular formula C33H33F4IrN4O2 and a molecular weight of 785.86 g/mol. Its IUPAC name is bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione.

Molecular Properties

Compound Namebis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione
PubChem CID172907491
Molecular FormulaC33H33F4IrN4O2
Molecular Weight785.86 g/mol
Exact Mass786.22
IUPAC Namebis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione
SMILESCC(=O)[CH-]C(C)=O.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.[Ir+3]
InChIInChI=1S/2C14H13F2N2.C5H7O2.Ir/c2*1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-4(6)3-5(2)7;/h2*5-8H,1-3H3;3H,1-2H3;/q3*-1;+3
InChIKeyVHDPGOKCNGQRKP-UHFFFAOYSA-N
XLogP7.41
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.86
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione?
The IUPAC name of bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione (CID 172907491) is bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione.
What is the SMILES notation for bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione?
The canonical SMILES for bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione is CC(=O)[CH-]C(C)=O.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.[Ir+3].
What is the InChIKey of bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione?
The InChIKey is VHDPGOKCNGQRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13F2N2.C5H7O2.Ir/c2*1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-4(6)3-5(2)7;/h2*5-8H,1-3H3;3H,1-2H3;/q3*-1;+3.
What are the key properties of bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione?
bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione has a molecular weight of 785.86 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione is sourced from PubChem (CID 172907491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).