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

C53H75N3OS2 — CID 157439072

IUPACcumene;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
SMILESCC(C)C1=CC=CC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1nccs1
InChIInChI=1S/C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-5-3-4-6-8;2*1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6/h3-8H,1-2H3;2*3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3
InChIKeyBRLKOMSYFRJSHS-UHFFFAOYSA-N
MW834.34 g/mol
LogP17.29
Rot. Bonds7

About 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

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 (PubChem CID 157439072) has the molecular formula C53H75N3OS2 and a molecular weight of 834.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecumene;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
PubChem CID157439072
Molecular FormulaC53H75N3OS2
Molecular Weight834.34 g/mol
Exact Mass833.54
IUPAC Namecumene;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
SMILESCC(C)C1=CC=CC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1nccs1
InChIInChI=1S/C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-5-3-4-6-8;2*1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6/h3-8H,1-2H3;2*3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3
InChIKeyBRLKOMSYFRJSHS-UHFFFAOYSA-N
XLogP17.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.34
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(Furan-2-yl)-6-[4-(1,3-thiazol-2-yl)phenyl]-4-pyridinyl]-1,3-thiazole
CID 145983842
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-3-ylpyridine
CID 44423806
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
4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
4-Furan-2-yl-2-thiophen-2-yl-pyridine
CID 44276312
(E)-N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(furan-2-yl)methanimine
CID 9660904
bis(1,2-dimethylcyclopenta-1,3-diene);2,3-dimethylpyridine;2,3-dimethylthiophene;2,3-dimethyl-5-(trifluoromethyl)furan;1,2,4-trimethylcyclopenta-1,3-diene;bis(2,4,5-trimethyl-3H-pyrrole);1,2-xylene
CID 157623286
4-Tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane
CID 158755498
1-(furan-2-yl)-N-methoxyethanimine;N-methoxy-1-(1-methylpyrrol-2-yl)ethanimine;N-methoxy-1-pyridin-4-ylethanimine;N-methoxy-1-thiophen-3-ylethanimine;N-methoxy-1-[3-(trifluoromethyl)phenyl]ethanimine;N-methoxy-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 173276114
Phenylfurylthieno[2,3-b]pyridyl-methane
CID 129874477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=CC=CC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1nccs1.
What is the InChIKey of 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?
The InChIKey is BRLKOMSYFRJSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-7(2)8-5-3-4-6-8;2*1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6/h3-8H,1-2H3;2*3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 834.34 g/mol, XLogP of 17.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157439072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).