1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine

C182H279ClFN9O13 — CID 159794798

IUPAC1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)Cc1cccnc1.CC(C)c1ccc(-c2ccc(C(=O)O)cc2)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1O.CC(C)c1ccc2cccnc2n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cncnc1.COC(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)cc1F
InChIInChI=1S/C17H18O2.C16H16O2.C13H20.C11H12N2.C11H17N.C11H16O2.C10H13F.C10H12O2.C9H13N.C9H12O3.C9H12O2.C9H12.C8H10ClN.2C8H11N.C7H10N2.16CH4/c1-12(2)13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18)19-3;1-11(2)12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(17)18;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)10-6-5-9-4-3-7-12-11(9)13-10;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)6-9-4-3-5-10-7-9;1-5(2)6-3-4-7(10)9(12)8(6)11;1-6(2)7-3-4-8(10)9(11)5-7;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8(9)10-5-7;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;;;;;;;;;;;;;;;;/h4-12H,1-3H3;3-11H,1-2H3,(H,17,18);6-10H,1-5H3;3-8H,1-2H3;5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-5,7-8H,6H2,1-2H3;3-5,10-12H,1-2H3;3-6,10-11H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;16*1H4
InChIKeyNJAKGOZEKJACEU-UHFFFAOYSA-N
MW2855.73 g/mol
LogP55.05
Rot. Bonds25

About 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine

1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine (PubChem CID 159794798) has the molecular formula C182H279ClFN9O13 and a molecular weight of 2855.73 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine
PubChem CID159794798
Molecular FormulaC182H279ClFN9O13
Molecular Weight2855.73 g/mol
Exact Mass2853.11
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)Cc1cccnc1.CC(C)c1ccc(-c2ccc(C(=O)O)cc2)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1O.CC(C)c1ccc2cccnc2n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cncnc1.COC(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)cc1F
InChIInChI=1S/C17H18O2.C16H16O2.C13H20.C11H12N2.C11H17N.C11H16O2.C10H13F.C10H12O2.C9H13N.C9H12O3.C9H12O2.C9H12.C8H10ClN.2C8H11N.C7H10N2.16CH4/c1-12(2)13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18)19-3;1-11(2)12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(17)18;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)10-6-5-9-4-3-7-12-11(9)13-10;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)6-9-4-3-5-10-7-9;1-5(2)6-3-4-7(10)9(12)8(6)11;1-6(2)7-3-4-8(10)9(11)5-7;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8(9)10-5-7;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;;;;;;;;;;;;;;;;/h4-12H,1-3H3;3-11H,1-2H3,(H,17,18);6-10H,1-5H3;3-8H,1-2H3;5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-5,7-8H,6H2,1-2H3;3-5,10-12H,1-2H3;3-6,10-11H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;16*1H4
InChIKeyNJAKGOZEKJACEU-UHFFFAOYSA-N
XLogP55.05
TPSA326.87 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms206
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002855.73
LogP ≤ 555.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine (CID 159794798) is 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)Cc1cccnc1.CC(C)c1ccc(-c2ccc(C(=O)O)cc2)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1O.CC(C)c1ccc2cccnc2n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cncnc1.COC(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)cc1F.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine?
The InChIKey is NJAKGOZEKJACEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.C16H16O2.C13H20.C11H12N2.C11H17N.C11H16O2.C10H13F.C10H12O2.C9H13N.C9H12O3.C9H12O2.C9H12.C8H10ClN.2C8H11N.C7H10N2.16CH4/c1-12(2)13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18)19-3;1-11(2)12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(17)18;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)10-6-5-9-4-3-7-12-11(9)13-10;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)6-9-4-3-5-10-7-9;1-5(2)6-3-4-7(10)9(12)8(6)11;1-6(2)7-3-4-8(10)9(11)5-7;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8(9)10-5-7;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;;;;;;;;;;;;;;;;/h4-12H,1-3H3;3-11H,1-2H3,(H,17,18);6-10H,1-5H3;3-8H,1-2H3;5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);3-5,7-8H,6H2,1-2H3;3-5,10-12H,1-2H3;3-6,10-11H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;16*1H4.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine?
1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine has a molecular weight of 2855.73 g/mol, XLogP of 55.05, 25 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;methyl 4-(4-propan-2-ylphenyl)benzoate;3-(2-methylpropyl)pyridine;4-propan-2-ylbenzene-1,2-diol;4-propan-2-ylbenzene-1,2,3-triol;4-propan-2-ylbenzoic acid;2-propan-2-yl-1,8-naphthyridine;4-(4-propan-2-ylphenyl)benzoic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine is sourced from PubChem (CID 159794798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).