2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline

C112H130N4O4S3 — CID 159586430

IUPAC2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline
SMILESCC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(=O)c2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccc(=O)oc2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ccsc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1csc2ccccc12
InChIInChI=1S/2C13H15N.2C13H14O2.2C12H15N.3C12H14S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)10-6-4-9-5-7-12(14)15-11(9)8-10;1-13(2,3)12-8-10(14)9-6-4-5-7-11(9)15-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h2*4-9H,1-3H3;2*4-8H,1-3H3;2*4-8,13H,1-3H3;3*4-8H,1-3H3
InChIKeyMJRDMTDRNWNHMU-UHFFFAOYSA-N
MW1692.50 g/mol
LogP32.77
Rot. Bonds

About 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline

2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline (PubChem CID 159586430) has the molecular formula C112H130N4O4S3 and a molecular weight of 1692.50 g/mol. Its IUPAC name is 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline.

Molecular Properties

Compound Name2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline
PubChem CID159586430
Molecular FormulaC112H130N4O4S3
Molecular Weight1692.50 g/mol
Exact Mass1690.93
IUPAC Name2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline
SMILESCC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(=O)c2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccc(=O)oc2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ccsc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1csc2ccccc12
InChIInChI=1S/2C13H15N.2C13H14O2.2C12H15N.3C12H14S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)10-6-4-9-5-7-12(14)15-11(9)8-10;1-13(2,3)12-8-10(14)9-6-4-5-7-11(9)15-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h2*4-9H,1-3H3;2*4-8H,1-3H3;2*4-8,13H,1-3H3;3*4-8H,1-3H3
InChIKeyMJRDMTDRNWNHMU-UHFFFAOYSA-N
XLogP32.77
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001692.50
LogP ≤ 532.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline with MolForge

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Related Compounds

2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
7-[3-(2-aminoethyl)-1H-indol-5-yl]-3-hydroxynaphthalene-2-carboxylic acid;6-[3-(2-aminoethyl)-1H-indol-5-yl]naphthalen-2-ol;[4-[3-(2-aminoethyl)-1H-indol-5-yl]phenyl]-phenylmethanone;2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]ethanamine;2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-[5-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;pentahydrochloride
CID 173262221
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
1-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-(2,3-dihydroindol-1-yl)-4-(1H-indol-2-yl)-6-quinolin-2-ylphenyl]isoquinoline
CID 140981088
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-9-dibenzofuran-1-yl-8-pyridin-2-yldibenzothiophen-4-yl]-1H-indole
CID 141072112
3-(1-benzothiophen-3-yl)-2-dibenzofuran-1-yl-1-dibenzothiophen-1-yl-4-thiophen-2-yl-9H-carbazole
CID 141096356
1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline
CID 141099120
4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole
CID 141303198
3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(3H-indol-2-yl)-6-(2H-isoindol-1-yl)quinoline
CID 141304959
9H-carbazole;3-dibenzofuran-2-yl-5-(8-dibenzothiophen-4-yldibenzofuran-2-yl)pyridine
CID 144548905
(Z)-but-2-ene-1-thiol;3-[5-[3-(7-dibenzothiophen-2-yldibenzofuran-2-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-9-phenylcarbazole
CID 145179884
16-(33-Oxa-10-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-oxa-10-thia-15-azanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene
CID 154992195

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline?
The IUPAC name of 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline (CID 159586430) is 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline.
What is the SMILES notation for 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline?
The canonical SMILES for 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline is CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(=O)c2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccc(=O)oc2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ccsc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1csc2ccccc12.
What is the InChIKey of 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline?
The InChIKey is MJRDMTDRNWNHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N.2C13H14O2.2C12H15N.3C12H14S/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)10-6-4-9-5-7-12(14)15-11(9)8-10;1-13(2,3)12-8-10(14)9-6-4-5-7-11(9)15-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h2*4-9H,1-3H3;2*4-8H,1-3H3;2*4-8,13H,1-3H3;3*4-8H,1-3H3.
What are the key properties of 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline?
2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline has a molecular weight of 1692.50 g/mol, XLogP of 32.77, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylchromen-4-one;7-tert-butylchromen-2-one;3-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;6-tert-butylquinoline is sourced from PubChem (CID 159586430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).