1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline

C135H154N12O6 — CID 157197799

IUPAC1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline
SMILESCC(C)(C)c1cccc(C(=O)Cc2ccc(C#N)cc2)c1.CC(C)(C)c1cccc(C(=O)Cc2ccc3ncccc3c2)c1.CC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.CC(C)(C)c1cccc(Oc2ccccc2)c1.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2ccc(CC(C)(C)C)c(N)c2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1.Cn1cc(CC(=O)c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C21H21NO.2C19H19NO.C16H20N2O.C16H18O.C15H21N3.C15H18N2O.C14H18N2/c1-21(2,3)18-8-4-6-17(14-18)20(23)13-15-9-10-19-16(12-15)7-5-11-22-19;1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-19(2,3)17-6-4-5-16(12-17)18(21)11-14-7-9-15(13-20)10-8-14;1-16(2,3)14-7-5-6-13(9-14)15(19)8-12-10-17-18(4)11-12;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-15(2,3)8-12-6-5-11(7-14(12)16)13-9-17-18(4)10-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-12,14H,13H2,1-3H3;2*4-10,12H,11H2,1-3H3;5-7,9-11H,8H2,1-4H3;4-12H,1-3H3;5-7,9-10H,8,16H2,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyAQLJTTHZBJDFNA-UHFFFAOYSA-N
MW2040.79 g/mol
LogP31.40
Rot. Bonds19

About 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline

1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline (PubChem CID 157197799) has the molecular formula C135H154N12O6 and a molecular weight of 2040.79 g/mol. Its IUPAC name is 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline
PubChem CID157197799
Molecular FormulaC135H154N12O6
Molecular Weight2040.79 g/mol
Exact Mass2039.21
IUPAC Name1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline
SMILESCC(C)(C)c1cccc(C(=O)Cc2ccc(C#N)cc2)c1.CC(C)(C)c1cccc(C(=O)Cc2ccc3ncccc3c2)c1.CC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.CC(C)(C)c1cccc(Oc2ccccc2)c1.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2ccc(CC(C)(C)C)c(N)c2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1.Cn1cc(CC(=O)c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C21H21NO.2C19H19NO.C16H20N2O.C16H18O.C15H21N3.C15H18N2O.C14H18N2/c1-21(2,3)18-8-4-6-17(14-18)20(23)13-15-9-10-19-16(12-15)7-5-11-22-19;1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-19(2,3)17-6-4-5-16(12-17)18(21)11-14-7-9-15(13-20)10-8-14;1-16(2,3)14-7-5-6-13(9-14)15(19)8-12-10-17-18(4)11-12;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-15(2,3)8-12-6-5-11(7-14(12)16)13-9-17-18(4)10-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-12,14H,13H2,1-3H3;2*4-10,12H,11H2,1-3H3;5-7,9-11H,8H2,1-4H3;4-12H,1-3H3;5-7,9-10H,8,16H2,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyAQLJTTHZBJDFNA-UHFFFAOYSA-N
XLogP31.40
TPSA252.35 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002040.79
LogP ≤ 531.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline with MolForge

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Related Compounds

1,1-Difluoroethylbenzene;1,4-dimethylindazole;1,4-dimethylindole;ethylbenzene;4-methyl-1-benzofuran;9-methylcarbazole;1-methylisoquinoline;1-methylnaphthalene
CID 162027088
2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 58412502
6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole
CID 59359260
9-[3-[4,6-Bis[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]cinnolin-7-yl]phenyl]-3-dibenzofuran-2-ylcarbazole
CID 126632408
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]pyrido[1,2-b]indazol-8-amine
CID 129123816
N-(9,9-diphenylfluoren-2-yl)-N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]pyrido[1,2-b]indazol-8-amine
CID 129124227
2-[4-[2-[3,5-Bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine
CID 139429761
5-[2-[3,5-Bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 153458066
5-[2-[3,5-Bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzofuran-3-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 153458192
5-[2-[3,5-Bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzofuran-3-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153458482
5-(8-Dibenzofuran-3-ylphthalazin-5-yl)benzo[b]carbazole;5-[8-(9,9-dimethylfluoren-1-yl)phthalazin-5-yl]benzo[b]carbazole;5-[8-(9-phenylcarbazol-1-yl)phthalazin-5-yl]benzo[b]carbazole
CID 158888147
5-[3-[3-dibenzofuran-3-yl-5-(N-phenylanilino)phenyl]carbazol-9-yl]naphthalene-1-carbonitrile;bis(N-[3-dibenzofuran-3-yl-5-[9-(4-pyridin-3-ylphenyl)carbazol-3-yl]phenyl]-N-phenylnaphthalen-2-amine)
CID 158940738

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline (CID 157197799) is 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline is CC(C)(C)c1cccc(C(=O)Cc2ccc(C#N)cc2)c1.CC(C)(C)c1cccc(C(=O)Cc2ccc3ncccc3c2)c1.CC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.CC(C)(C)c1cccc(Oc2ccccc2)c1.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2ccc(CC(C)(C)C)c(N)c2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1.Cn1cc(CC(=O)c2cccc(C(C)(C)C)c2)cn1.
What is the InChIKey of 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline?
The InChIKey is AQLJTTHZBJDFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO.2C19H19NO.C16H20N2O.C16H18O.C15H21N3.C15H18N2O.C14H18N2/c1-21(2,3)18-8-4-6-17(14-18)20(23)13-15-9-10-19-16(12-15)7-5-11-22-19;1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-19(2,3)17-6-4-5-16(12-17)18(21)11-14-7-9-15(13-20)10-8-14;1-16(2,3)14-7-5-6-13(9-14)15(19)8-12-10-17-18(4)11-12;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-15(2,3)8-12-6-5-11(7-14(12)16)13-9-17-18(4)10-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-12,14H,13H2,1-3H3;2*4-10,12H,11H2,1-3H3;5-7,9-11H,8H2,1-4H3;4-12H,1-3H3;5-7,9-10H,8,16H2,1-4H3;5-10H,1-4H3;5-10H,1-4H3.
What are the key properties of 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline?
1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline has a molecular weight of 2040.79 g/mol, XLogP of 31.40, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-phenoxybenzene;4-(3-tert-butylphenyl)-1-methylpyrazole;1-(3-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;4-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;1-(3-tert-butylphenyl)-2-quinolin-6-ylethanone;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-(2,2-dimethylpropyl)-5-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 157197799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).