1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol

C65H93N3O4 — CID 159331192

IUPAC1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol
SMILESCC(C)(C)c1ccc(N=[N+]=[N-])cc1.CC(C)(C)c1ccc(O)cc1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)cc(C)c1O.Cc1cc(C(C)(C)C)ccc1O.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18O.2C11H16O.C11H16.C10H13N3.C10H14O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(7-5-8)12-13-11;1-10(2,3)8-4-6-9(11)7-5-8/h6-7,13H,1-5H3;5-8H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3
InChIKeyLEZKRNYADGCOKN-UHFFFAOYSA-N
MW980.48 g/mol
LogP19.21
Rot. Bonds2

About 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol

1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol (PubChem CID 159331192) has the molecular formula C65H93N3O4 and a molecular weight of 980.48 g/mol. Its IUPAC name is 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol.

Molecular Properties

Compound Name1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol
PubChem CID159331192
Molecular FormulaC65H93N3O4
Molecular Weight980.48 g/mol
Exact Mass979.72
IUPAC Name1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol
SMILESCC(C)(C)c1ccc(N=[N+]=[N-])cc1.CC(C)(C)c1ccc(O)cc1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)cc(C)c1O.Cc1cc(C(C)(C)C)ccc1O.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18O.2C11H16O.C11H16.C10H13N3.C10H14O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(7-5-8)12-13-11;1-10(2,3)8-4-6-9(11)7-5-8/h6-7,13H,1-5H3;5-8H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3
InChIKeyLEZKRNYADGCOKN-UHFFFAOYSA-N
XLogP19.21
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.48
LogP ≤ 519.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol?
The IUPAC name of 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol (CID 159331192) is 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol.
What is the SMILES notation for 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol?
The canonical SMILES for 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol is CC(C)(C)c1ccc(N=[N+]=[N-])cc1.CC(C)(C)c1ccc(O)cc1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)cc(C)c1O.Cc1cc(C(C)(C)C)ccc1O.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol?
The InChIKey is LEZKRNYADGCOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.2C11H16O.C11H16.C10H13N3.C10H14O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-4-6-9(7-5-8)12-13-11;1-10(2,3)8-4-6-9(11)7-5-8/h6-7,13H,1-5H3;5-8H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3.
What are the key properties of 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol?
1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol has a molecular weight of 980.48 g/mol, XLogP of 19.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol is sourced from PubChem (CID 159331192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).