4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium

C35H43F2IrN4- — CID 58162269

IUPAC4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium
SMILESCC(C)(C)Cc1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)Cc1ccnc(-c2cc(CC(C)(C)C)ccn2)c1.[Ir]
InChIInChI=1S/C20H28N2.C15H15F2N2.Ir/c1-19(2,3)13-15-7-9-21-17(11-15)18-12-16(8-10-22-18)14-20(4,5)6;1-15(2,3)9-10-6-7-18-12(8-10)11-4-5-13(16)19-14(11)17;/h7-12H,13-14H2,1-6H3;5-8H,9H2,1-3H3;/q;-1;
InChIKeyDSIJKLMCUHWEAK-UHFFFAOYSA-N
MW749.97 g/mol
LogP9.13
Rot. Bonds5

About 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium

4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium (PubChem CID 58162269) has the molecular formula C35H43F2IrN4- and a molecular weight of 749.97 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium
PubChem CID58162269
Molecular FormulaC35H43F2IrN4-
Molecular Weight749.97 g/mol
Exact Mass750.31
IUPAC Name4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium
SMILESCC(C)(C)Cc1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)Cc1ccnc(-c2cc(CC(C)(C)C)ccn2)c1.[Ir]
InChIInChI=1S/C20H28N2.C15H15F2N2.Ir/c1-19(2,3)13-15-7-9-21-17(11-15)18-12-16(8-10-22-18)14-20(4,5)6;1-15(2,3)9-10-6-7-18-12(8-10)11-4-5-13(16)19-14(11)17;/h7-12H,13-14H2,1-6H3;5-8H,9H2,1-3H3;/q;-1;
InChIKeyDSIJKLMCUHWEAK-UHFFFAOYSA-N
XLogP9.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.97
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;bis(iridium)
CID 159075536
2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium
CID 177432309
4-(2,2-dimethylpropyl)-2-(4-methylphenyl)pyridine
CID 162485913
2-bromo-4-(2,2-dimethylpropyl)pyridine
CID 89410737
CID 155790311
CID 155790311
4-chloro-6-[2-[4-chloro-6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum
CID 59399350
2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium
CID 58162023
CID 162245906
CID 162245906
4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine
CID 162709558
[6-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-diphenylmethanol;platinum
CID 59399274
6-[3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-fluorophenyl]-2-methyl-1-benzothiophen-5-ol
CID 168829763
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);hexakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 161076544

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium (CID 58162269) is 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium is CC(C)(C)Cc1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)(C)Cc1ccnc(-c2cc(CC(C)(C)C)ccn2)c1.[Ir].
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium?
The InChIKey is DSIJKLMCUHWEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2.C15H15F2N2.Ir/c1-19(2,3)13-15-7-9-21-17(11-15)18-12-16(8-10-22-18)14-20(4,5)6;1-15(2,3)9-10-6-7-18-12(8-10)11-4-5-13(16)19-14(11)17;/h7-12H,13-14H2,1-6H3;5-8H,9H2,1-3H3;/q;-1;.
What are the key properties of 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium?
4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium has a molecular weight of 749.97 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 58162269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).