4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)

C46H44N4O2Pd2-2 — CID 177296339

IUPAC4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3cc(C(C)(C)C)ccn3)[c-]c2)c1.Oc1ccccc1-c1ccccn1.Oc1ccccc1-c1ccccn1.[Pd].[Pd]
InChIInChI=1S/C24H26N2.2C11H9NO.2Pd/c1-23(2,3)19-11-13-25-21(15-19)17-7-9-18(10-8-17)22-16-20(12-14-26-22)24(4,5)6;2*13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;;/h7,10-16H,1-6H3;2*1-8,13H;;/q-2;;;;
InChIKeyNKQOUPQLAUSHCB-UHFFFAOYSA-N
MW897.72 g/mol
LogP10.91
Rot. Bonds4

About 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)

4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol) (PubChem CID 177296339) has the molecular formula C46H44N4O2Pd2-2 and a molecular weight of 897.72 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol).

Molecular Properties

Compound Name4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)
PubChem CID177296339
Molecular FormulaC46H44N4O2Pd2-2
Molecular Weight897.72 g/mol
Exact Mass896.15
IUPAC Name4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3cc(C(C)(C)C)ccn3)[c-]c2)c1.Oc1ccccc1-c1ccccn1.Oc1ccccc1-c1ccccn1.[Pd].[Pd]
InChIInChI=1S/C24H26N2.2C11H9NO.2Pd/c1-23(2,3)19-11-13-25-21(15-19)17-7-9-18(10-8-17)22-16-20(12-14-26-22)24(4,5)6;2*13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;;/h7,10-16H,1-6H3;2*1-8,13H;;/q-2;;;;
InChIKeyNKQOUPQLAUSHCB-UHFFFAOYSA-N
XLogP10.91
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.72
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091040
2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
Dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
CID 139170910
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
2-(2,4-Difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol
CID 58621418
2-[4-(3,5-Ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012905
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012931
2-[4-(3,5-Ditert-butylphenyl)-6-(6-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012943
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol
CID 136635372
2-[4-(3,5-Ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 137166838
2-[3-tert-butyl-5-(5-methyl-2-pyridinyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine;2-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;carbazol-9-ide;chloronickel;nickel;nickel(2+);bis(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);2-(9-pyridin-2-yl-6,10-dihydro-5H-benzo[h]quinolin-10-id-2-yl)phenol
CID 158108413

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)?
The IUPAC name of 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol) (CID 177296339) is 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol).
What is the SMILES notation for 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)?
The canonical SMILES for 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3cc(C(C)(C)C)ccn3)[c-]c2)c1.Oc1ccccc1-c1ccccn1.Oc1ccccc1-c1ccccn1.[Pd].[Pd].
What is the InChIKey of 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)?
The InChIKey is NKQOUPQLAUSHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2.2C11H9NO.2Pd/c1-23(2,3)19-11-13-25-21(15-19)17-7-9-18(10-8-17)22-16-20(12-14-26-22)24(4,5)6;2*13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;;/h7,10-16H,1-6H3;2*1-8,13H;;/q-2;;;;.
What are the key properties of 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol)?
4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol) has a molecular weight of 897.72 g/mol, XLogP of 10.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)benzene-3,6-diid-1-yl]pyridine;bis(palladium);bis(2-pyridin-2-ylphenol) is sourced from PubChem (CID 177296339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).