bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide

C39H43F7IrN8-4 — CID 153420834

IUPACbis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.[Ir]
InChIInChI=1S/2C14H13F2N2.C11H17F3N4.Ir/c2*1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-7(2)15-10(16-8(3)4)18-6-5-9(17-18)11(12,13)14;/h2*5-8H,1-3H3;5-8,10H,1-4H3;/q2*-1;-2;
InChIKeyXTEQEVCZZNRPMY-UHFFFAOYSA-N
MW949.03 g/mol
LogP10.96
Rot. Bonds7

About bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide

bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide (PubChem CID 153420834) has the molecular formula C39H43F7IrN8-4 and a molecular weight of 949.03 g/mol. Its IUPAC name is bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide.

Molecular Properties

Compound Namebis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide
PubChem CID153420834
Molecular FormulaC39H43F7IrN8-4
Molecular Weight949.03 g/mol
Exact Mass949.32
IUPAC Namebis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.[Ir]
InChIInChI=1S/2C14H13F2N2.C11H17F3N4.Ir/c2*1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-7(2)15-10(16-8(3)4)18-6-5-9(17-18)11(12,13)14;/h2*5-8H,1-3H3;5-8,10H,1-4H3;/q2*-1;-2;
InChIKeyXTEQEVCZZNRPMY-UHFFFAOYSA-N
XLogP10.96
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.03
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide?
The IUPAC name of bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide (CID 153420834) is bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide.
What is the SMILES notation for bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide?
The canonical SMILES for bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide is CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.[Ir].
What is the InChIKey of bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide?
The InChIKey is XTEQEVCZZNRPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13F2N2.C11H17F3N4.Ir/c2*1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-7(2)15-10(16-8(3)4)18-6-5-9(17-18)11(12,13)14;/h2*5-8H,1-3H3;5-8,10H,1-4H3;/q2*-1;-2;.
What are the key properties of bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide?
bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide has a molecular weight of 949.03 g/mol, XLogP of 10.96, 7 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;propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide is sourced from PubChem (CID 153420834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).