cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

C62H91N3OS2 — CID 158203820

IUPACcumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESCC(C)C1=CCC=C1.CC(C)C1=CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1cncs1
InChIInChI=1S/C9H16.C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6/h6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3
InChIKeyGBGGXGDYJAQEAY-UHFFFAOYSA-N
MW958.56 g/mol
LogP20.43
Rot. Bonds8

About cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (PubChem CID 158203820) has the molecular formula C62H91N3OS2 and a molecular weight of 958.56 g/mol. Its IUPAC name is cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
PubChem CID158203820
Molecular FormulaC62H91N3OS2
Molecular Weight958.56 g/mol
Exact Mass957.66
IUPAC Namecumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESCC(C)C1=CCC=C1.CC(C)C1=CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1cncs1
InChIInChI=1S/C9H16.C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6/h6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3
InChIKeyGBGGXGDYJAQEAY-UHFFFAOYSA-N
XLogP20.43
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.56
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene with MolForge

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Launch Full Analysis

Related Compounds

4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423810
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423829
Phenylfurylthieno[2,3-b]pyridyl-methane
CID 129874477
1-[(2-Methoxy-3-pyridyl)methyl]-4-[2-oxo-2-[3-(1,3-thiazol-2-yl)-2-thienyl]ethyl]piperidine
CID 22678387
4-(2-Benzofuran-4-yl)thieno[2,3-b]pyridine
CID 130323592
3-[2-(Furan-2-yl)ethyl]-2-methyl-6-(pyridin-2-ylmethyl)-5-(2-thiophen-2-ylethyl)-4-(thiophen-2-ylmethyl)pyridine
CID 141203724
2-[3-(4-Propan-2-ylphenyl)sulfanylfuran-2-yl]sulfanylpyridine
CID 142945860
Ethane;7-methyl-1-benzofuran;4-methylthieno[2,3-b]pyridine
CID 144346690
1-Benzofuran;1-benzothiophene;ethane;ethyl acetate;furan;hexakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
CID 157069235
Benzene;furan;bis(pyridine);1,3-thiazole
CID 157116389
4-[2-(4-Fluorophenyl)-5-(furan-2-yl)thiophen-3-yl]pyridine;4-[2-(4-fluorophenyl)-5-iodothiophen-3-yl]pyridine
CID 157194637
1-Benzofuran;1-benzothiophene;ethyl acetate;furan;heptakis(2-methylpropane);pyridine;1,3-thiazole;thiophene
CID 157198655

Frequently Asked Questions

What is the IUPAC name of cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The IUPAC name of cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (CID 158203820) is cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.
What is the SMILES notation for cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The canonical SMILES for cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is CC(C)C1=CCC=C1.CC(C)C1=CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1cncs1.
What is the InChIKey of cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The InChIKey is GBGGXGDYJAQEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6/h6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3.
What are the key properties of cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene has a molecular weight of 958.56 g/mol, XLogP of 20.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is sourced from PubChem (CID 158203820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).