2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium

C48H77NO4Zr — CID 5241995

IUPAC2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
SMILESCC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)O.[Zr]
InChIInChI=1S/C45H69NO3.C3H8O.Zr/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;1-3(2)4;/h19-24,47-49H,25-27H2,1-18H3;3-4H,1-2H3;
InChIKeyIIJCTDMWUGEJJJ-UHFFFAOYSA-N
MW823.37 g/mol
LogP12.18
Rot. Bonds6

About 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium

2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium (PubChem CID 5241995) has the molecular formula C48H77NO4Zr and a molecular weight of 823.37 g/mol. Its IUPAC name is 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium.

Molecular Properties

Compound Name2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
PubChem CID5241995
Molecular FormulaC48H77NO4Zr
Molecular Weight823.37 g/mol
Exact Mass821.49
IUPAC Name2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
SMILESCC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)O.[Zr]
InChIInChI=1S/C45H69NO3.C3H8O.Zr/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;1-3(2)4;/h19-24,47-49H,25-27H2,1-18H3;3-4H,1-2H3;
InChIKeyIIJCTDMWUGEJJJ-UHFFFAOYSA-N
XLogP12.18
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.37
LogP ≤ 512.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
CID 24853825
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide
CID 139030894
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol
CID 139171103
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate
CID 139211955
CID 172523914
CID 172523914
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium?
The IUPAC name of 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium (CID 5241995) is 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium.
What is the SMILES notation for 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium?
The canonical SMILES for 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)O.[Zr].
What is the InChIKey of 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium?
The InChIKey is IIJCTDMWUGEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69NO3.C3H8O.Zr/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;1-3(2)4;/h19-24,47-49H,25-27H2,1-18H3;3-4H,1-2H3;.
What are the key properties of 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium?
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium has a molecular weight of 823.37 g/mol, XLogP of 12.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium is sourced from PubChem (CID 5241995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).