2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene

C42H70N2OS — CID 158573504

IUPAC2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene
SMILESCC(C)c1ccc(C(C)C)o1.CC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.Cc1cc(C(C)C)c(C)n1C(C)C
InChIInChI=1S/C12H21N.C10H17N.C10H16O.C10H16S/c1-8(2)12-7-10(5)13(9(3)4)11(12)6;1-8(2)10-5-6-11(7-10)9(3)4;2*1-7(2)9-5-6-10(11-9)8(3)4/h7-9H,1-6H3;5-9H,1-4H3;2*5-8H,1-4H3
InChIKeyHSJIXKCTVJOVPN-UHFFFAOYSA-N
MW651.10 g/mol
LogP14.52
Rot. Bonds8

About 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene

2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene (PubChem CID 158573504) has the molecular formula C42H70N2OS and a molecular weight of 651.10 g/mol. Its IUPAC name is 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene.

Molecular Properties

Compound Name2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene
PubChem CID158573504
Molecular FormulaC42H70N2OS
Molecular Weight651.10 g/mol
Exact Mass650.52
IUPAC Name2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene
SMILESCC(C)c1ccc(C(C)C)o1.CC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.Cc1cc(C(C)C)c(C)n1C(C)C
InChIInChI=1S/C12H21N.C10H17N.C10H16O.C10H16S/c1-8(2)12-7-10(5)13(9(3)4)11(12)6;1-8(2)10-5-6-11(7-10)9(3)4;2*1-7(2)9-5-6-10(11-9)8(3)4/h7-9H,1-6H3;5-9H,1-4H3;2*5-8H,1-4H3
InChIKeyHSJIXKCTVJOVPN-UHFFFAOYSA-N
XLogP14.52
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.10
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene?
The IUPAC name of 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene (CID 158573504) is 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene.
What is the SMILES notation for 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene?
The canonical SMILES for 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene is CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc(C(C)C)s1.CC(C)c1ccn(C(C)C)c1.Cc1cc(C(C)C)c(C)n1C(C)C.
What is the InChIKey of 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene?
The InChIKey is HSJIXKCTVJOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.C10H17N.C10H16O.C10H16S/c1-8(2)12-7-10(5)13(9(3)4)11(12)6;1-8(2)10-5-6-11(7-10)9(3)4;2*1-7(2)9-5-6-10(11-9)8(3)4/h7-9H,1-6H3;5-9H,1-4H3;2*5-8H,1-4H3.
What are the key properties of 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene?
2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene has a molecular weight of 651.10 g/mol, XLogP of 14.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)furan;1,3-di(propan-2-yl)pyrrole;2,5-di(propan-2-yl)thiophene is sourced from PubChem (CID 158573504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).