cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C61H87NO2S2 — CID 158270181

IUPACcumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)C1=CC=CC1.CC(C)C1=CCC=C1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccoc1.CC(C)c1ccsc1
InChIInChI=1S/C9H12.C8H11N.2C8H12.2C7H10O.2C7H10S/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;2*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;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h3-8H,1-2H3;3-7H,1-2H3;3,5-7H,4H2,1-2H3;3-5,7H,6H2,1-2H3;4*3-6H,1-2H3
InChIKeyGIXWKVXFZZHSMC-UHFFFAOYSA-N
MW930.51 g/mol
LogP20.62
Rot. Bonds8

About cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene

cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 158270181) has the molecular formula C61H87NO2S2 and a molecular weight of 930.51 g/mol. Its IUPAC name is cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
PubChem CID158270181
Molecular FormulaC61H87NO2S2
Molecular Weight930.51 g/mol
Exact Mass929.62
IUPAC Namecumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)C1=CC=CC1.CC(C)C1=CCC=C1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccoc1.CC(C)c1ccsc1
InChIInChI=1S/C9H12.C8H11N.2C8H12.2C7H10O.2C7H10S/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;2*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;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h3-8H,1-2H3;3-7H,1-2H3;3,5-7H,4H2,1-2H3;3-5,7H,6H2,1-2H3;4*3-6H,1-2H3
InChIKeyGIXWKVXFZZHSMC-UHFFFAOYSA-N
XLogP20.62
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.51
LogP ≤ 520.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The IUPAC name of cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 158270181) is cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
What is the SMILES notation for cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The canonical SMILES for cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC(C)C1=CC=CC1.CC(C)C1=CCC=C1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccoc1.CC(C)c1ccsc1.
What is the InChIKey of cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The InChIKey is GIXWKVXFZZHSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H11N.2C8H12.2C7H10O.2C7H10S/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;2*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;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h3-8H,1-2H3;3-7H,1-2H3;3,5-7H,4H2,1-2H3;3-5,7H,6H2,1-2H3;4*3-6H,1-2H3.
What are the key properties of cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 930.51 g/mol, XLogP of 20.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 158270181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).