2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel

C30H31N2NiO- — CID 153499233

IUPAC2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2ccccc2O)nc1-c1[c-]c(-c2ccccn2)ccc1.[Ni]
InChIInChI=1S/C30H31N2O.Ni/c1-29(2,3)23-19-24(30(4,5)6)28(22-14-7-8-16-26(22)33)32-27(23)21-13-11-12-20(18-21)25-15-9-10-17-31-25;/h7-17,19,33H,1-6H3;/q-1;
InChIKeyXVBDPTAKNIJLMV-UHFFFAOYSA-N
MW494.28 g/mol
LogP7.58
Rot. Bonds3

About 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel

2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel (PubChem CID 153499233) has the molecular formula C30H31N2NiO- and a molecular weight of 494.28 g/mol. Its IUPAC name is 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel.

Molecular Properties

Compound Name2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel
PubChem CID153499233
Molecular FormulaC30H31N2NiO-
Molecular Weight494.28 g/mol
Exact Mass493.18
IUPAC Name2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2ccccc2O)nc1-c1[c-]c(-c2ccccn2)ccc1.[Ni]
InChIInChI=1S/C30H31N2O.Ni/c1-29(2,3)23-19-24(30(4,5)6)28(22-14-7-8-16-26(22)33)32-27(23)21-13-11-12-20(18-21)25-15-9-10-17-31-25;/h7-17,19,33H,1-6H3;/q-1;
InChIKeyXVBDPTAKNIJLMV-UHFFFAOYSA-N
XLogP7.58
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.28
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-tert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel
CID 153499003
iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine;2-pyridin-2-ylpyridine
CID 171470504
platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;trifluoromethanesulfonic acid
CID 21024803
3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)
CID 153499231
2-[3,5-ditert-butyl-6-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenyl]-2-pyridinyl]phenol
CID 161415824
2-(2-tert-butylphenyl)pyridine
CID 67807360
2-[6-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]benzene-2-id-1-yl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol;platinum
CID 162471850
anisole;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 157414617
2-[3-tert-butyl-8-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)imidazo[1,2-a]pyridin-2-yl]phenol;2-[8-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-methylimidazo[1,2-a]pyridin-2-yl]phenol;2-[8-[3-(3,5-ditert-butylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]-3-methylimidazo[1,2-a]pyridin-2-yl]phenol;2-[3-methyl-8-[3-(4-phenyl-2-pyridinyl)benzene-2-id-1-yl]imidazo[1,2-a]pyridin-2-yl]phenol;2-[3-methyl-8-(3-pyridin-2-ylbenzene-2-id-1-yl)imidazo[1,2-a]pyridin-2-yl]phenol;platinum
CID 161269380
2-[6-tert-butyl-4-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]-1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol;2-[6-tert-butyl-4-(2,4-ditert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol;2-[4-(2,4-ditert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol;platinum;2-[4-(3-pyridin-2-ylbenzene-2-id-1-yl)-1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol
CID 159871275
2,4-ditert-butyl-6-[1-phenyl-7-(2-phenylpropan-2-yl)-4-(3-pyridin-2-ylbenzene-2-id-1-yl)benzimidazol-2-yl]phenol;platinum
CID 164742580
2-pyridin-2-ylphenol;hydrate
CID 175244966

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel?
The IUPAC name of 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel (CID 153499233) is 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel.
What is the SMILES notation for 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel?
The canonical SMILES for 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel is CC(C)(C)c1cc(C(C)(C)C)c(-c2ccccc2O)nc1-c1[c-]c(-c2ccccn2)ccc1.[Ni].
What is the InChIKey of 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel?
The InChIKey is XVBDPTAKNIJLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2O.Ni/c1-29(2,3)23-19-24(30(4,5)6)28(22-14-7-8-16-26(22)33)32-27(23)21-13-11-12-20(18-21)25-15-9-10-17-31-25;/h7-17,19,33H,1-6H3;/q-1;.
What are the key properties of 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel?
2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel has a molecular weight of 494.28 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-ditert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel is sourced from PubChem (CID 153499233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).