pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

C154H279F3N4O26 — CID 158000133

IUPACpentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NC(C)(C)C.CCC(C)(C)C(=O)NC(C)C.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)NC(C)(C)C.CCC(C)C(=O)NC(C)C.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/5C14H22O.C10H21NO.2C9H19NO.C8H13F3O2.C8H17NO.5C8H16O3/c5*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-7-10(5,6)8(12)11-9(2,3)4;1-6-7(2)8(11)10-9(3,4)5;1-6-9(4,5)8(11)10-7(2)3;1-4-7(2,3)6(12)13-5-8(9,10)11;1-5-7(4)8(10)9-6(2)3;5*1-4-8(2,3)7(10)11-6-5-9/h5*7-11H,6H2,1-5H3;7H2,1-6H3,(H,11,12);2*7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;6-7H,5H2,1-4H3,(H,9,10);5*9H,4-6H2,1-3H3
InChIKeyFDQBJCUVSUHEOA-UHFFFAOYSA-N
MW2659.92 g/mol
LogP36.99
Rot. Bonds48

About pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (PubChem CID 158000133) has the molecular formula C154H279F3N4O26 and a molecular weight of 2659.92 g/mol. Its IUPAC name is pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namepentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
PubChem CID158000133
Molecular FormulaC154H279F3N4O26
Molecular Weight2659.92 g/mol
Exact Mass2658.06
IUPAC Namepentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NC(C)(C)C.CCC(C)(C)C(=O)NC(C)C.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)NC(C)(C)C.CCC(C)C(=O)NC(C)C.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/5C14H22O.C10H21NO.2C9H19NO.C8H13F3O2.C8H17NO.5C8H16O3/c5*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-7-10(5,6)8(12)11-9(2,3)4;1-6-7(2)8(11)10-9(3,4)5;1-6-9(4,5)8(11)10-7(2)3;1-4-7(2,3)6(12)13-5-8(9,10)11;1-5-7(4)8(10)9-6(2)3;5*1-4-8(2,3)7(10)11-6-5-9/h5*7-11H,6H2,1-5H3;7H2,1-6H3,(H,11,12);2*7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;6-7H,5H2,1-4H3,(H,9,10);5*9H,4-6H2,1-3H3
InChIKeyFDQBJCUVSUHEOA-UHFFFAOYSA-N
XLogP36.99
TPSA421.50 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002659.92
LogP ≤ 536.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The IUPAC name of pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (CID 158000133) is pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.
What is the SMILES notation for pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The canonical SMILES for pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)NC(C)(C)C.CCC(C)(C)C(=O)NC(C)C.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)NC(C)(C)C.CCC(C)C(=O)NC(C)C.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
The InChIKey is FDQBJCUVSUHEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/5C14H22O.C10H21NO.2C9H19NO.C8H13F3O2.C8H17NO.5C8H16O3/c5*1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-7-10(5,6)8(12)11-9(2,3)4;1-6-7(2)8(11)10-9(3,4)5;1-6-9(4,5)8(11)10-7(2)3;1-4-7(2,3)6(12)13-5-8(9,10)11;1-5-7(4)8(10)9-6(2)3;5*1-4-8(2,3)7(10)11-6-5-9/h5*7-11H,6H2,1-5H3;7H2,1-6H3,(H,11,12);2*7H,6H2,1-5H3,(H,10,11);4-5H2,1-3H3;6-7H,5H2,1-4H3,(H,9,10);5*9H,4-6H2,1-3H3.
What are the key properties of pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?
pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate has a molecular weight of 2659.92 g/mol, XLogP of 36.99, 48 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethyl-N-propan-2-ylbutanamide;pentakis(2-hydroxyethyl 2,2-dimethylbutanoate);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158000133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).