1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene

C68H103N7O3S2 — CID 158655090

IUPAC1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene
SMILESCC(C)C1=CC=CC1.CC(C)C1=CCC=N1.CC(C)C1=CCN=C1.CC(C)C1=CCN=C1.CC(C)C1=NCC=C1.CC(C)c1ccco1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ncco1.CC(C)c1nncs1
InChIInChI=1S/C8H12.4C7H11N.2C7H10O.C7H10S.C6H9NO.C5H8N2S/c1-7(2)8-5-3-4-6-8;2*1-6(2)7-3-4-8-5-7;5*1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6;1-4(2)5-7-6-3-8-5/h3-5,7H,6H2,1-2H3;2*3,5-6H,4H2,1-2H3;4-6H,3H2,1-2H3;3-4,6H,5H2,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3;3-4H,1-2H3
InChIKeyICALNNVQHBQJQL-UHFFFAOYSA-N
MW1130.75 g/mol
LogP20.63
Rot. Bonds10

About 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene

1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene (PubChem CID 158655090) has the molecular formula C68H103N7O3S2 and a molecular weight of 1130.75 g/mol. Its IUPAC name is 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene.

Molecular Properties

Compound Name1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene
PubChem CID158655090
Molecular FormulaC68H103N7O3S2
Molecular Weight1130.75 g/mol
Exact Mass1129.76
IUPAC Name1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene
SMILESCC(C)C1=CC=CC1.CC(C)C1=CCC=N1.CC(C)C1=CCN=C1.CC(C)C1=CCN=C1.CC(C)C1=NCC=C1.CC(C)c1ccco1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ncco1.CC(C)c1nncs1
InChIInChI=1S/C8H12.4C7H11N.2C7H10O.C7H10S.C6H9NO.C5H8N2S/c1-7(2)8-5-3-4-6-8;2*1-6(2)7-3-4-8-5-7;5*1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6;1-4(2)5-7-6-3-8-5/h3-5,7H,6H2,1-2H3;2*3,5-6H,4H2,1-2H3;4-6H,3H2,1-2H3;3-4,6H,5H2,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3;3-4H,1-2H3
InChIKeyICALNNVQHBQJQL-UHFFFAOYSA-N
XLogP20.63
TPSA127.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.75
LogP ≤ 520.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene?
The IUPAC name of 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene (CID 158655090) is 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene.
What is the SMILES notation for 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene?
The canonical SMILES for 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene is CC(C)C1=CC=CC1.CC(C)C1=CCC=N1.CC(C)C1=CCN=C1.CC(C)C1=CCN=C1.CC(C)C1=NCC=C1.CC(C)c1ccco1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ncco1.CC(C)c1nncs1.
What is the InChIKey of 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene?
The InChIKey is ICALNNVQHBQJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.4C7H11N.2C7H10O.C7H10S.C6H9NO.C5H8N2S/c1-7(2)8-5-3-4-6-8;2*1-6(2)7-3-4-8-5-7;5*1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6;1-4(2)5-7-6-3-8-5/h3-5,7H,6H2,1-2H3;2*3,5-6H,4H2,1-2H3;4-6H,3H2,1-2H3;3-4,6H,5H2,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3;3-4H,1-2H3.
What are the key properties of 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene?
1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene has a molecular weight of 1130.75 g/mol, XLogP of 20.63, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylcyclopenta-1,3-diene;bis(2-propan-2-ylfuran);2-propan-2-yl-1,3-oxazole;bis(4-propan-2-yl-2H-pyrrole);5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-ylthiophene is sourced from PubChem (CID 158655090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).