1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine

C217H340FN19OS — CID 162082138

IUPAC1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1ccnc(N2CCCCC2)c1.CC(C)(C)c1ccnc2ccccc12.CC(C)CCn1cccn1.CCCCCc1ccccn1.CCCCN(CCC)c1ncccn1.CCCNc1ncccn1.CCCc1cc(C(C)(C)C)ccn1.Fc1cnc2c(c1)C=CC2.c1ccc(CC2CCCC2)nc1.c1ccc2[nH]ccc2c1.c1ccc2sccc2c1.c1cncc(CN2CCCC2)c1
InChIInChI=1S/C14H22N2.C14H16.C13H15N.C13H21N.C13H16.C12H19N.C12H16O.C11H19N3.C11H15N.C10H14N2.C10H15N.C8H6FN.C8H14N2.C8H7N.C8H6S.C7H11N3.9C5H12/c1-14(2,3)12-7-8-15-13(11-12)16-9-5-4-6-10-16;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-5-6-11-9-10(7-8-13-11)12(2,3)4;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-3-5-10-14(9-4-2)11-12-7-6-8-13-11;1-2-6-10(5-1)9-11-7-3-4-8-12-11;1-2-7-12(6-1)9-10-4-3-5-11-8-10;1-2-3-4-7-10-8-5-6-9-11-10;9-7-4-6-2-1-3-8(6)10-5-7;1-8(2)4-7-10-6-3-5-9-10;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7-9-5-3-6-10-7;9*1-5(2,3)4/h7-8,11H,4-6,9-10H2,1-3H3;4-10H,1-3H3;4-9H,1-3H3;7-9H,1-6H3;4-5,7-9H,6H2,1-3H3;7-9H,5-6H2,1-4H3;4-5,8H,6-7H2,1-3H3;6-8H,3-5,9-10H2,1-2H3;3-4,7-8,10H,1-2,5-6,9H2;3-5,8H,1-2,6-7,9H2;5-6,8-9H,2-4,7H2,1H3;1-2,4-5H,3H2;3,5-6,8H,4,7H2,1-2H3;1-6,9H;1-6H;3,5-6H,2,4H2,1H3,(H,8,9,10);9*1-4H3
InChIKeyZCMDEEKMRZDBCU-UHFFFAOYSA-N
MW3282.30 g/mol
LogP62.88
Rot. Bonds23

About 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine

1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine (PubChem CID 162082138) has the molecular formula C217H340FN19OS and a molecular weight of 3282.30 g/mol. Its IUPAC name is 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine.

Molecular Properties

Compound Name1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine
PubChem CID162082138
Molecular FormulaC217H340FN19OS
Molecular Weight3282.30 g/mol
Exact Mass3279.68
IUPAC Name1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1ccnc(N2CCCCC2)c1.CC(C)(C)c1ccnc2ccccc12.CC(C)CCn1cccn1.CCCCCc1ccccn1.CCCCN(CCC)c1ncccn1.CCCNc1ncccn1.CCCc1cc(C(C)(C)C)ccn1.Fc1cnc2c(c1)C=CC2.c1ccc(CC2CCCC2)nc1.c1ccc2[nH]ccc2c1.c1ccc2sccc2c1.c1cncc(CN2CCCC2)c1
InChIInChI=1S/C14H22N2.C14H16.C13H15N.C13H21N.C13H16.C12H19N.C12H16O.C11H19N3.C11H15N.C10H14N2.C10H15N.C8H6FN.C8H14N2.C8H7N.C8H6S.C7H11N3.9C5H12/c1-14(2,3)12-7-8-15-13(11-12)16-9-5-4-6-10-16;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-5-6-11-9-10(7-8-13-11)12(2,3)4;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-3-5-10-14(9-4-2)11-12-7-6-8-13-11;1-2-6-10(5-1)9-11-7-3-4-8-12-11;1-2-7-12(6-1)9-10-4-3-5-11-8-10;1-2-3-4-7-10-8-5-6-9-11-10;9-7-4-6-2-1-3-8(6)10-5-7;1-8(2)4-7-10-6-3-5-9-10;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7-9-5-3-6-10-7;9*1-5(2,3)4/h7-8,11H,4-6,9-10H2,1-3H3;4-10H,1-3H3;4-9H,1-3H3;7-9H,1-6H3;4-5,7-9H,6H2,1-3H3;7-9H,5-6H2,1-4H3;4-5,8H,6-7H2,1-3H3;6-8H,3-5,9-10H2,1-2H3;3-4,7-8,10H,1-2,5-6,9H2;3-5,8H,1-2,6-7,9H2;5-6,8-9H,2-4,7H2,1H3;1-2,4-5H,3H2;3,5-6,8H,4,7H2,1-2H3;1-6,9H;1-6H;3,5-6H,2,4H2,1H3,(H,8,9,10);9*1-4H3
InChIKeyZCMDEEKMRZDBCU-UHFFFAOYSA-N
XLogP62.88
TPSA219.27 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003282.30
LogP ≤ 562.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine?
The IUPAC name of 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine (CID 162082138) is 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine.
What is the SMILES notation for 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine?
The canonical SMILES for 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1ccnc(N2CCCCC2)c1.CC(C)(C)c1ccnc2ccccc12.CC(C)CCn1cccn1.CCCCCc1ccccn1.CCCCN(CCC)c1ncccn1.CCCNc1ncccn1.CCCc1cc(C(C)(C)C)ccn1.Fc1cnc2c(c1)C=CC2.c1ccc(CC2CCCC2)nc1.c1ccc2[nH]ccc2c1.c1ccc2sccc2c1.c1cncc(CN2CCCC2)c1.
What is the InChIKey of 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine?
The InChIKey is ZCMDEEKMRZDBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C14H16.C13H15N.C13H21N.C13H16.C12H19N.C12H16O.C11H19N3.C11H15N.C10H14N2.C10H15N.C8H6FN.C8H14N2.C8H7N.C8H6S.C7H11N3.9C5H12/c1-14(2,3)12-7-8-15-13(11-12)16-9-5-4-6-10-16;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-5-6-11-9-10(7-8-13-11)12(2,3)4;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-3-5-10-14(9-4-2)11-12-7-6-8-13-11;1-2-6-10(5-1)9-11-7-3-4-8-12-11;1-2-7-12(6-1)9-10-4-3-5-11-8-10;1-2-3-4-7-10-8-5-6-9-11-10;9-7-4-6-2-1-3-8(6)10-5-7;1-8(2)4-7-10-6-3-5-9-10;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7-9-5-3-6-10-7;9*1-5(2,3)4/h7-8,11H,4-6,9-10H2,1-3H3;4-10H,1-3H3;4-9H,1-3H3;7-9H,1-6H3;4-5,7-9H,6H2,1-3H3;7-9H,5-6H2,1-4H3;4-5,8H,6-7H2,1-3H3;6-8H,3-5,9-10H2,1-2H3;3-4,7-8,10H,1-2,5-6,9H2;3-5,8H,1-2,6-7,9H2;5-6,8-9H,2-4,7H2,1H3;1-2,4-5H,3H2;3,5-6,8H,4,7H2,1-2H3;1-6,9H;1-6H;3,5-6H,2,4H2,1H3,(H,8,9,10);9*1-4H3.
What are the key properties of 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine?
1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine has a molecular weight of 3282.30 g/mol, XLogP of 62.88, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indene;1-tert-butylnaphthalene;4-tert-butyl-2-piperidin-1-ylpyridine;4-tert-butyl-2-propylpyridine;N-butyl-N-propylpyrimidin-2-amine;4-tert-butylquinoline;2-(cyclopentylmethyl)pyridine;2,4-ditert-butylpyridine;nonakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1H-indole;1-(3-methylbutyl)pyrazole;2-pentylpyridine;N-propylpyrimidin-2-amine;3-(pyrrolidin-1-ylmethyl)pyridine is sourced from PubChem (CID 162082138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).