8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane

C112H169N7O4S — CID 158774477

IUPAC8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane
SMILESCC(C)(C)C1CC=CCC1.CC(C)(C)CCCCc1ncccn1.CC(C)(C)CCc1nc2ccccc2s1.CC(C)(C)Cc1ccc2c(c1)CCCC2.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1cccc2c1OCC(=O)C2.CC(C)CCC(C)(C)C.CN1CCC(C(C)(C)C)CC1=O.Cc1cc(C)n(-c2ccc(C(C)(C)C)cn2)n1
InChIInChI=1S/C16H18O.C15H22.C14H19N3.C13H17NS.C13H16O2.C12H20N2.C10H19NO.C10H18.C9H20/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-15(2,3)11-12-8-9-13-6-4-5-7-14(13)10-12;1-10-8-11(2)17(16-10)13-7-6-12(9-15-13)14(3,4)5;1-13(2,3)9-8-12-14-10-6-4-5-7-11(10)15-12;1-13(2,3)11-6-4-5-9-7-10(14)8-15-12(9)11;1-12(2,3)8-5-4-7-11-13-9-6-10-14-11;1-10(2,3)8-5-6-11(4)9(12)7-8;1-10(2,3)9-7-5-4-6-8-9;1-8(2)6-7-9(3,4)5/h4-12H,1-3H3;8-10H,4-7,11H2,1-3H3;6-9H,1-5H3;4-7H,8-9H2,1-3H3;4-6H,7-8H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3;8H,5-7H2,1-4H3;4-5,9H,6-8H2,1-3H3;8H,6-7H2,1-5H3
InChIKeyIQHLDWPKRQKESC-UHFFFAOYSA-N
MW1709.70 g/mol
LogP30.87
Rot. Bonds12

About 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane

8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane (PubChem CID 158774477) has the molecular formula C112H169N7O4S and a molecular weight of 1709.70 g/mol. Its IUPAC name is 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane.

Molecular Properties

Compound Name8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane
PubChem CID158774477
Molecular FormulaC112H169N7O4S
Molecular Weight1709.70 g/mol
Exact Mass1708.30
IUPAC Name8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane
SMILESCC(C)(C)C1CC=CCC1.CC(C)(C)CCCCc1ncccn1.CC(C)(C)CCc1nc2ccccc2s1.CC(C)(C)Cc1ccc2c(c1)CCCC2.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1cccc2c1OCC(=O)C2.CC(C)CCC(C)(C)C.CN1CCC(C(C)(C)C)CC1=O.Cc1cc(C)n(-c2ccc(C(C)(C)C)cn2)n1
InChIInChI=1S/C16H18O.C15H22.C14H19N3.C13H17NS.C13H16O2.C12H20N2.C10H19NO.C10H18.C9H20/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-15(2,3)11-12-8-9-13-6-4-5-7-14(13)10-12;1-10-8-11(2)17(16-10)13-7-6-12(9-15-13)14(3,4)5;1-13(2,3)9-8-12-14-10-6-4-5-7-11(10)15-12;1-13(2,3)11-6-4-5-9-7-10(14)8-15-12(9)11;1-12(2,3)8-5-4-7-11-13-9-6-10-14-11;1-10(2,3)8-5-6-11(4)9(12)7-8;1-10(2,3)9-7-5-4-6-8-9;1-8(2)6-7-9(3,4)5/h4-12H,1-3H3;8-10H,4-7,11H2,1-3H3;6-9H,1-5H3;4-7H,8-9H2,1-3H3;4-6H,7-8H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3;8H,5-7H2,1-4H3;4-5,9H,6-8H2,1-3H3;8H,6-7H2,1-5H3
InChIKeyIQHLDWPKRQKESC-UHFFFAOYSA-N
XLogP30.87
TPSA125.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.70
LogP ≤ 530.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane with MolForge

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Related Compounds

8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-N-cyclopropylpyridin-2-amine;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;2-tert-butyl-5-methyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-[(4-tert-butylphenoxy)methyl]-1-methylimidazole;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(3,3-dimethylbutyl)pyridine;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;4-(2,2-dimethylpropyl)-1,3,5-trimethylpyrazole;2,2,5-trimethylhexane
CID 158642913
4-tert-butylcyclohexene;5-tert-butyl-N-cyclopropylpyridin-2-amine;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;2-tert-butyl-5-methyl-2,3-dihydro-1-benzofuran;8-tert-butyl-3-methylidene-4H-chromene;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;1-(3,3-dimethylbutyl)-4-fluorobenzene;2-(3,3-dimethylbutyl)pyridine;2-(5,5-dimethylhexyl)pyrimidine;2-(4,4-dimethylpentyl)pyrimidine;2-(2,2-dimethylpropylsulfanylmethyl)pyridine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane
CID 159240106
4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;8-tert-butyl-3-methylidene-4H-chromene;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;1-chloro-4-(2,2-dimethylpropyl)benzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;1-(3,3-dimethylbutyl)-4-fluorobenzene;2-(3,3-dimethylbutyl)pyridine;2-(5,5-dimethylhexyl)pyrimidine;2-(4,4-dimethylpentyl)pyrimidine;2-(2,2-dimethylpropylsulfanylmethyl)pyridine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 159939834
4-tert-butylcyclohexene;5-tert-butyl-N-cyclopropylpyridin-2-amine;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;2-tert-butyl-5-methyl-2,3-dihydro-1-benzofuran;8-tert-butyl-3-methylidene-4H-chromene;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-[(4-tert-butylphenoxy)methyl]-1-methylimidazole;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(3,3-dimethylbutyl)pyridine;2-(5,5-dimethylhexyl)pyrimidine;2-(4,4-dimethylpentyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;4-(2,2-dimethylpropyl)-1,3,5-trimethylpyrazole;2,2,5-trimethylhexane
CID 167644806

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane?
The IUPAC name of 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane (CID 158774477) is 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane.
What is the SMILES notation for 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane?
The canonical SMILES for 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane is CC(C)(C)C1CC=CCC1.CC(C)(C)CCCCc1ncccn1.CC(C)(C)CCc1nc2ccccc2s1.CC(C)(C)Cc1ccc2c(c1)CCCC2.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1cccc2c1OCC(=O)C2.CC(C)CCC(C)(C)C.CN1CCC(C(C)(C)C)CC1=O.Cc1cc(C)n(-c2ccc(C(C)(C)C)cn2)n1.
What is the InChIKey of 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane?
The InChIKey is IQHLDWPKRQKESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C15H22.C14H19N3.C13H17NS.C13H16O2.C12H20N2.C10H19NO.C10H18.C9H20/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-15(2,3)11-12-8-9-13-6-4-5-7-14(13)10-12;1-10-8-11(2)17(16-10)13-7-6-12(9-15-13)14(3,4)5;1-13(2,3)9-8-12-14-10-6-4-5-7-11(10)15-12;1-13(2,3)11-6-4-5-9-7-10(14)8-15-12(9)11;1-12(2,3)8-5-4-7-11-13-9-6-10-14-11;1-10(2,3)8-5-6-11(4)9(12)7-8;1-10(2,3)9-7-5-4-6-8-9;1-8(2)6-7-9(3,4)5/h4-12H,1-3H3;8-10H,4-7,11H2,1-3H3;6-9H,1-5H3;4-7H,8-9H2,1-3H3;4-6H,7-8H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3;8H,5-7H2,1-4H3;4-5,9H,6-8H2,1-3H3;8H,6-7H2,1-5H3.
What are the key properties of 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane?
8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane has a molecular weight of 1709.70 g/mol, XLogP of 30.87, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4H-chromen-3-one;4-tert-butylcyclohexene;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(5,5-dimethylhexyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;2,2,5-trimethylhexane is sourced from PubChem (CID 158774477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).