benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole

C83H140N4OS4Se — CID 158587456

IUPACbenzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole
SMILESC/C=N/C.CC.CC.CC.CC.CC.CC.CC#CC.CC=CC.Cc1[se]c(C)c(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)s1.Cc1oc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc2c(C)c(C)sc2c1C.c1ccccc1.c1ccncc1
InChIInChI=1S/C10H12S2.C9H15N.C8H12O.C8H12S.C8H12Se.C6H9NS.C6H6.C5H5N.C4H8.C4H6.C3H7N.6C2H6/c1-5-7(3)11-10-6(2)8(4)12-9(5)10;1-6-7(2)9(4)10(5)8(6)3;3*1-5-6(2)8(4)9-7(5)3;1-4-5(2)8-6(3)7-4;2*1-2-4-6-5-3-1;3*1-3-4-2;6*1-2/h1-4H3;1-5H3;3*1-4H3;1-3H3;1-6H;1-5H;3-4H,1-2H3;1-2H3;3H,1-2H3;6*1-2H3/b;;;;;;;;;;4-3+;;;;;;
InChIKeyHTZUTRGPQGZIRU-XMDCMZLXSA-N
MW1417.29 g/mol
LogP28.24
Rot. Bonds

About benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole

benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole (PubChem CID 158587456) has the molecular formula C83H140N4OS4Se and a molecular weight of 1417.29 g/mol. Its IUPAC name is benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole.

Molecular Properties

Compound Namebenzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole
PubChem CID158587456
Molecular FormulaC83H140N4OS4Se
Molecular Weight1417.29 g/mol
Exact Mass1416.91
IUPAC Namebenzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole
SMILESC/C=N/C.CC.CC.CC.CC.CC.CC.CC#CC.CC=CC.Cc1[se]c(C)c(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)s1.Cc1oc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc2c(C)c(C)sc2c1C.c1ccccc1.c1ccncc1
InChIInChI=1S/C10H12S2.C9H15N.C8H12O.C8H12S.C8H12Se.C6H9NS.C6H6.C5H5N.C4H8.C4H6.C3H7N.6C2H6/c1-5-7(3)11-10-6(2)8(4)12-9(5)10;1-6-7(2)9(4)10(5)8(6)3;3*1-5-6(2)8(4)9-7(5)3;1-4-5(2)8-6(3)7-4;2*1-2-4-6-5-3-1;3*1-3-4-2;6*1-2/h1-4H3;1-5H3;3*1-4H3;1-3H3;1-6H;1-5H;3-4H,1-2H3;1-2H3;3H,1-2H3;6*1-2H3/b;;;;;;;;;;4-3+;;;;;;
InChIKeyHTZUTRGPQGZIRU-XMDCMZLXSA-N
XLogP28.24
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001417.29
LogP ≤ 528.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole with MolForge

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Related Compounds

Cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
CID 157439072
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1,3-xylene
CID 157577463
cyclopenta-1,3-diene;ethane;furan;2-methylpyridine;3-methylpyridine;2H-pyrrole;3H-pyrrole;1,3-thiazole;thiophene;toluene
CID 157694900
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1,4-xylene
CID 157753156
2,3,4,5-Tetramethylfuran;1,2,3,5-tetramethylpyrrole;2,3,4,5-tetramethylthiophene;bis(2,4,5-trimethyl-1,3-thiazole);3,4,5-trimethyl-1,2-thiazole
CID 157801644
1,3-Di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)furan;2,5-di(propan-2-yl)furan;2,5-di(propan-2-yl)pyridine;2,6-di(propan-2-yl)pyridine;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene
CID 157829572
Benzene;2,5-dimethylfuran;2,5-dimethylselenophene;2,5-dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;2,5-dimethylthiophene;ethane;2-methyl-1-benzothiophene;naphthalene;pyridine;2,3,5,6-tetramethylthieno[3,2-b]thiophene;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole
CID 158293939
2,5-bis(2-methylpropyl)-1,3-thiazole;1-[(E)-3-methylbut-1-enyl]-3-propan-2-ylbenzene;2-(3-methylbutyl)-5-propan-2-ylfuran;2-(3-methylbutyl)-4-propan-2-ylpyridine;2-(3-methylbutyl)-5-propan-2-yl-1,3-thiazole;2-(3-methylbutyl)-5-propan-2-ylthiophene
CID 158299457
methane;2,3,4-tritert-butyl-1,5-dimethylpyrrole;2,3,5-tritert-butyl-1,4-dimethylpyrrole;2,3,5-tritert-butyl-1-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,2-c]pyridine;2,3,5-tritert-butyl-4-methylfuran;2,3,5-tritert-butyl-1-methylpyrrole;2,3,5-tritert-butyl-4-methylthiophene;2,4,5-tritert-butyl-1,3-thiazole
CID 158526081
2,4-Dimethylfuran;2,5-dimethylfuran;2,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;ethane;methane;toluene
CID 158570664
2,5-Dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene
CID 158573504
bis(2,3,5-tritert-butylfuran);bis(1,2,4-tritert-butylpyrrole);bis(2,3,5-tritert-butyl-1H-pyrrole);bis(2,4,5-tritert-butyl-1,3-thiazole);bis(2,3,5-tritert-butylthiophene)
CID 158648267

Frequently Asked Questions

What is the IUPAC name of benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole?
The IUPAC name of benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole (CID 158587456) is benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole.
What is the SMILES notation for benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole?
The canonical SMILES for benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole is C/C=N/C.CC.CC.CC.CC.CC.CC.CC#CC.CC=CC.Cc1[se]c(C)c(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)s1.Cc1oc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc2c(C)c(C)sc2c1C.c1ccccc1.c1ccncc1.
What is the InChIKey of benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole?
The InChIKey is HTZUTRGPQGZIRU-XMDCMZLXSA-N. The full InChI is InChI=1S/C10H12S2.C9H15N.C8H12O.C8H12S.C8H12Se.C6H9NS.C6H6.C5H5N.C4H8.C4H6.C3H7N.6C2H6/c1-5-7(3)11-10-6(2)8(4)12-9(5)10;1-6-7(2)9(4)10(5)8(6)3;3*1-5-6(2)8(4)9-7(5)3;1-4-5(2)8-6(3)7-4;2*1-2-4-6-5-3-1;3*1-3-4-2;6*1-2/h1-4H3;1-5H3;3*1-4H3;1-3H3;1-6H;1-5H;3-4H,1-2H3;1-2H3;3H,1-2H3;6*1-2H3/b;;;;;;;;;;4-3+;;;;;;.
What are the key properties of benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole?
benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole has a molecular weight of 1417.29 g/mol, XLogP of 28.24, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;but-2-ene;but-2-yne;ethane;N-methylethanimine;1,2,3,4,5-pentamethylpyrrole;pyridine;2,3,4,5-tetramethylfuran;2,3,4,5-tetramethylselenophene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,3,4,5-tetramethylthiophene;2,4,5-trimethyl-1,3-thiazole is sourced from PubChem (CID 158587456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).