3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride

C43H52Cl4N4Ni2O — CID 173107193

IUPAC3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride
SMILESCc1c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(O)cc1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1.Cl.Cl.Cl.Cl.[Ni].[Ni]
InChIInChI=1S/C43H48N4O.4ClH.2Ni/c1-26(2)36-18-31(19-37(27(3)4)42(36)46-24-33-14-10-12-16-44-33)40-22-35(48)23-41(30(40)9)32-20-38(28(5)6)43(39(21-32)29(7)8)47-25-34-15-11-13-17-45-34;;;;;;/h10-29,48H,1-9H3;4*1H;;/b46-24+,47-25+;;;;;;
InChIKeyLOYDMPYWCAVAGO-YXVGRLBCSA-N
MW900.11 g/mol
LogP13.50
Rot. Bonds10

About 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride

3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride (PubChem CID 173107193) has the molecular formula C43H52Cl4N4Ni2O and a molecular weight of 900.11 g/mol. Its IUPAC name is 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride.

Molecular Properties

Compound Name3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride
PubChem CID173107193
Molecular FormulaC43H52Cl4N4Ni2O
Molecular Weight900.11 g/mol
Exact Mass896.16
IUPAC Name3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride
SMILESCc1c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(O)cc1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1.Cl.Cl.Cl.Cl.[Ni].[Ni]
InChIInChI=1S/C43H48N4O.4ClH.2Ni/c1-26(2)36-18-31(19-37(27(3)4)42(36)46-24-33-14-10-12-16-44-33)40-22-35(48)23-41(30(40)9)32-20-38(28(5)6)43(39(21-32)29(7)8)47-25-34-15-11-13-17-45-34;;;;;;/h10-29,48H,1-9H3;4*1H;;/b46-24+,47-25+;;;;;;
InChIKeyLOYDMPYWCAVAGO-YXVGRLBCSA-N
XLogP13.50
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.11
LogP ≤ 513.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide
CID 173107048
3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride
CID 173107750
3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol
CID 69491874
N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine;nickel;tetrahydrobromide
CID 173107632
N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine;bis(palladium);tetrahydrochloride
CID 173107377
dicopper;N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine;tetrachloride
CID 173174680
N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 68745734
3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenol
CID 139291560
tetrakis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);zinc
CID 139116950
N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 69491774
carbanide;N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine;iron(2+)
CID 147504192
N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide
CID 173107184

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride?
The IUPAC name of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride (CID 173107193) is 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride.
What is the SMILES notation for 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride?
The canonical SMILES for 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride is Cc1c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(O)cc1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1.Cl.Cl.Cl.Cl.[Ni].[Ni].
What is the InChIKey of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride?
The InChIKey is LOYDMPYWCAVAGO-YXVGRLBCSA-N. The full InChI is InChI=1S/C43H48N4O.4ClH.2Ni/c1-26(2)36-18-31(19-37(27(3)4)42(36)46-24-33-14-10-12-16-44-33)40-22-35(48)23-41(30(40)9)32-20-38(28(5)6)43(39(21-32)29(7)8)47-25-34-15-11-13-17-45-34;;;;;;/h10-29,48H,1-9H3;4*1H;;/b46-24+,47-25+;;;;;;.
What are the key properties of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride?
3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride has a molecular weight of 900.11 g/mol, XLogP of 13.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrochloride is sourced from PubChem (CID 173107193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).