2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane

C178H281N6O16P — CID 157423429

IUPAC2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane
SMILESCC(=O)N1CCc2cc(C(C)(C)C)ccc21.CC(=O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)CCO.CC(C)(C)NC(=O)C(C1CCCCC1)C1CCCCC1.CC(C)(C)NC(=O)C(c1ccccc1)c1ccccc1.CC(C)(C)NC(=O)CC1CCCCC1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)CC(C)(C)C.CCC(=O)NC(C)(C)C.CCOc1ccc(C(C)(C)C)cc1.COc1ccccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1.[2H]NC(C)(C)C.[3H]P
InChIInChI=1S/C18H33NO.C18H21NO.C14H19NO.C12H23NO.2C12H16O.C12H18O.3C11H14O2.C11H16O.C11H16.C8H18.C7H15NO.C6H14O.C4H11N.H3P/c2*1-18(2,3)19-17(20)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(16)15-8-7-11-9-12(14(2,3)4)5-6-13(11)15;1-12(2,3)13-11(14)9-10-7-5-4-6-8-10;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-7(2)6-8(3,4)5;1-5-6(9)8-7(2,3)4;1-6(2,3)4-5-7;1-4(2,3)5;/h14-16H,4-13H2,1-3H3,(H,19,20);4-13,16H,1-3H3,(H,19,20);5-6,9H,7-8H2,1-4H3;10H,4-9H2,1-3H3,(H,13,14);2*5-8H,1-4H3;6-9H,5H2,1-4H3;3*4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;7H,6H2,1-5H3;5H2,1-4H3,(H,8,9);7H,4-5H2,1-3H3;5H2,1-3H3;1H3/i;;;;;;;;;;;;;;;;1T/hD
InChIKeyBPRIBFZPBNJQKJ-ITIJPTMTSA-N
MW2795.22 g/mol
LogP44.87
Rot. Bonds19

About 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane

2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane (PubChem CID 157423429) has the molecular formula C178H281N6O16P and a molecular weight of 2795.22 g/mol. Its IUPAC name is 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane.

Molecular Properties

Compound Name2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane
PubChem CID157423429
Molecular FormulaC178H281N6O16P
Molecular Weight2795.22 g/mol
Exact Mass2793.12
IUPAC Name2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane
SMILESCC(=O)N1CCc2cc(C(C)(C)C)ccc21.CC(=O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)CCO.CC(C)(C)NC(=O)C(C1CCCCC1)C1CCCCC1.CC(C)(C)NC(=O)C(c1ccccc1)c1ccccc1.CC(C)(C)NC(=O)CC1CCCCC1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)CC(C)(C)C.CCC(=O)NC(C)(C)C.CCOc1ccc(C(C)(C)C)cc1.COc1ccccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1.[2H]NC(C)(C)C.[3H]P
InChIInChI=1S/C18H33NO.C18H21NO.C14H19NO.C12H23NO.2C12H16O.C12H18O.3C11H14O2.C11H16O.C11H16.C8H18.C7H15NO.C6H14O.C4H11N.H3P/c2*1-18(2,3)19-17(20)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(16)15-8-7-11-9-12(14(2,3)4)5-6-13(11)15;1-12(2,3)13-11(14)9-10-7-5-4-6-8-10;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-7(2)6-8(3,4)5;1-5-6(9)8-7(2,3)4;1-6(2,3)4-5-7;1-4(2,3)5;/h14-16H,4-13H2,1-3H3,(H,19,20);4-13,16H,1-3H3,(H,19,20);5-6,9H,7-8H2,1-4H3;10H,4-9H2,1-3H3,(H,13,14);2*5-8H,1-4H3;6-9H,5H2,1-4H3;3*4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;7H,6H2,1-5H3;5H2,1-4H3,(H,8,9);7H,4-5H2,1-3H3;5H2,1-3H3;1H3/i;;;;;;;;;;;;;;;;1T/hD
InChIKeyBPRIBFZPBNJQKJ-ITIJPTMTSA-N
XLogP44.87
TPSA347.46 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002795.22
LogP ≤ 544.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane?
The IUPAC name of 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane (CID 157423429) is 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane.
What is the SMILES notation for 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane?
The canonical SMILES for 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane is CC(=O)N1CCc2cc(C(C)(C)C)ccc21.CC(=O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)CCO.CC(C)(C)NC(=O)C(C1CCCCC1)C1CCCCC1.CC(C)(C)NC(=O)C(c1ccccc1)c1ccccc1.CC(C)(C)NC(=O)CC1CCCCC1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1cccc(C(=O)O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)CC(C)(C)C.CCC(=O)NC(C)(C)C.CCOc1ccc(C(C)(C)C)cc1.COc1ccccc1C(C)(C)C.Cc1cccc(C(C)(C)C)c1.[2H]NC(C)(C)C.[3H]P.
What is the InChIKey of 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane?
The InChIKey is BPRIBFZPBNJQKJ-ITIJPTMTSA-N. The full InChI is InChI=1S/C18H33NO.C18H21NO.C14H19NO.C12H23NO.2C12H16O.C12H18O.3C11H14O2.C11H16O.C11H16.C8H18.C7H15NO.C6H14O.C4H11N.H3P/c2*1-18(2,3)19-17(20)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(16)15-8-7-11-9-12(14(2,3)4)5-6-13(11)15;1-12(2,3)13-11(14)9-10-7-5-4-6-8-10;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-13-11-8-6-10(7-9-11)12(2,3)4;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-6-5-7-10(8-9)11(2,3)4;1-7(2)6-8(3,4)5;1-5-6(9)8-7(2,3)4;1-6(2,3)4-5-7;1-4(2,3)5;/h14-16H,4-13H2,1-3H3,(H,19,20);4-13,16H,1-3H3,(H,19,20);5-6,9H,7-8H2,1-4H3;10H,4-9H2,1-3H3,(H,13,14);2*5-8H,1-4H3;6-9H,5H2,1-4H3;3*4-7H,1-3H3,(H,12,13);5-8H,1-4H3;5-8H,1-4H3;7H,6H2,1-5H3;5H2,1-4H3,(H,8,9);7H,4-5H2,1-3H3;5H2,1-3H3;1H3/i;;;;;;;;;;;;;;;;1T/hD.
What are the key properties of 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane?
2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane has a molecular weight of 2795.22 g/mol, XLogP of 44.87, 19 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzoic acid;3-tert-butylbenzoic acid;4-tert-butylbenzoic acid;N-tert-butyl-2-cyclohexylacetamide;N-tert-butyl-2,2-dicyclohexylacetamide;1-(5-tert-butyl-2,3-dihydroindol-1-yl)ethanone;N-tert-butyl-2,2-diphenylacetamide;1-tert-butyl-4-ethoxybenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methylbenzene;1-(3-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone;N-tert-butylpropanamide;N-deuterio-2-methylpropan-2-amine;3,3-dimethylbutan-1-ol;2,2,4-trimethylpentane;tritiophosphane is sourced from PubChem (CID 157423429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).