1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole

C35H57N3S — CID 162065028

IUPAC1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole
SMILESCC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.CC(C)n1cccc1.Cc1ccn(C(C)C)c1
InChIInChI=1S/C10H17N.C10H16S.C8H13N.C7H11N/c1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)9-5-4-8(3)6-9;1-7(2)8-5-3-4-6-8/h5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3
InChIKeyZAIQJJZVBBHRML-UHFFFAOYSA-N
MW551.93 g/mol
LogP11.63
Rot. Bonds6

About 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole

1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole (PubChem CID 162065028) has the molecular formula C35H57N3S and a molecular weight of 551.93 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole.

Molecular Properties

Compound Name1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole
PubChem CID162065028
Molecular FormulaC35H57N3S
Molecular Weight551.93 g/mol
Exact Mass551.43
IUPAC Name1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole
SMILESCC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.CC(C)n1cccc1.Cc1ccn(C(C)C)c1
InChIInChI=1S/C10H17N.C10H16S.C8H13N.C7H11N/c1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)9-5-4-8(3)6-9;1-7(2)8-5-3-4-6-8/h5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3
InChIKeyZAIQJJZVBBHRML-UHFFFAOYSA-N
XLogP11.63
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.93
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole with MolForge

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Launch Full Analysis

Related Compounds

ethane;3-methyl-1-propan-2-ylpyrrole
CID 143985527
2,5-di(propan-2-yl)thiophene
CID 6429946
1-propan-2-ylpyrrole
CID 527511
3-(1-phenylethyl)-1-propan-2-ylpyrrole
CID 142003945
2-chloro-5-propan-2-ylthiophene;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;1-propan-2-ylpyrrole;5-propan-2-yl-2H-tetrazole
CID 160794119
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene
CID 157227802
(E)-2,5-dimethylhex-3-ene;2,5-di(propan-2-yl)thiophene
CID 167610872
2-methylsulfanyl-5-propan-2-ylthiophene
CID 22087709
2-chloro-5-propan-2-ylthiophene;2-propan-2-ylthiophene
CID 165073785
3-methoxy-1-propan-2-ylpyrrole
CID 167613624
1-methylsulfanyl-3-propan-2-ylpyrrole
CID 135127449
5-propan-2-ylthiophen-2-ol
CID 66520207

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole?
The IUPAC name of 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole (CID 162065028) is 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole.
What is the SMILES notation for 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole?
The canonical SMILES for 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole is CC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.CC(C)n1cccc1.Cc1ccn(C(C)C)c1.
What is the InChIKey of 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole?
The InChIKey is ZAIQJJZVBBHRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C10H16S.C8H13N.C7H11N/c1-8(2)10-5-6-11(7-10)9(3)4;1-7(2)9-5-6-10(11-9)8(3)4;1-7(2)9-5-4-8(3)6-9;1-7(2)8-5-3-4-6-8/h5-9H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3.
What are the key properties of 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole?
1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole has a molecular weight of 551.93 g/mol, XLogP of 11.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene;3-methyl-1-propan-2-ylpyrrole;1-propan-2-ylpyrrole is sourced from PubChem (CID 162065028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).