3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol

C30H43N5O2 — CID 159715166

IUPAC3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol
SMILESCC(C)(C)c1cc(-c2nn[nH]n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H22N4O.C15H21NO/c1-14(2,3)9-7-10(13-16-18-19-17-13)12(20)11(8-9)15(4,5)6;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-8,20H,1-6H3,(H,16,17,18,19);7-8,17H,1-6H3
InChIKeyMZIKBYHIKYNMMH-UHFFFAOYSA-N
MW505.71 g/mol
LogP7.03
Rot. Bonds1

About 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol

3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol (PubChem CID 159715166) has the molecular formula C30H43N5O2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol.

Molecular Properties

Compound Name3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol
PubChem CID159715166
Molecular FormulaC30H43N5O2
Molecular Weight505.71 g/mol
Exact Mass505.34
IUPAC Name3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol
SMILESCC(C)(C)c1cc(-c2nn[nH]n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H22N4O.C15H21NO/c1-14(2,3)9-7-10(13-16-18-19-17-13)12(20)11(8-9)15(4,5)6;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-8,20H,1-6H3,(H,16,17,18,19);7-8,17H,1-6H3
InChIKeyMZIKBYHIKYNMMH-UHFFFAOYSA-N
XLogP7.03
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)-2-pyridinyl]phenol
CID 136669231
3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
CID 117291785
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
CID 117293587
5-(3-tert-butyl-2-methoxy-5-methylphenyl)-2H-tetrazole
CID 82295340
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
CID 13414640
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
5-(3,5-ditert-butyl-2-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 146475729
2,4-ditert-butyl-6-[5-[(2-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 135981466
5-(3-tert-butylphenyl)-2H-tetrazole
CID 22972916
CID 135046337
CID 135046337
CID 172937696
CID 172937696

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol?
The IUPAC name of 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol (CID 159715166) is 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol.
What is the SMILES notation for 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol?
The canonical SMILES for 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol is CC(C)(C)c1cc(-c2nn[nH]n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#N)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol?
The InChIKey is MZIKBYHIKYNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.C15H21NO/c1-14(2,3)9-7-10(13-16-18-19-17-13)12(20)11(8-9)15(4,5)6;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-8,20H,1-6H3,(H,16,17,18,19);7-8,17H,1-6H3.
What are the key properties of 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol?
3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol has a molecular weight of 505.71 g/mol, XLogP of 7.03, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol is sourced from PubChem (CID 159715166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).