2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)

C58H94N4OS — CID 159041552

IUPAC2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)
SMILESCC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C
InChIInChI=1S/C12H20N2.C12H20O.C12H20S.2C11H17N/c1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6;2*1-8(2)10-6-5-7-12-11(10)9(3)4/h7-8H,1-6H3;2*7-8H,1-6H3;2*5-9H,1-4H3
InChIKeyJWCUNNSDCZSKEI-UHFFFAOYSA-N
MW895.48 g/mol
LogP17.95
Rot. Bonds4

About 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)

2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine) (PubChem CID 159041552) has the molecular formula C58H94N4OS and a molecular weight of 895.48 g/mol. Its IUPAC name is 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine).

Molecular Properties

Compound Name2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)
PubChem CID159041552
Molecular FormulaC58H94N4OS
Molecular Weight895.48 g/mol
Exact Mass894.71
IUPAC Name2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)
SMILESCC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C
InChIInChI=1S/C12H20N2.C12H20O.C12H20S.2C11H17N/c1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6;2*1-8(2)10-6-5-7-12-11(10)9(3)4/h7-8H,1-6H3;2*7-8H,1-6H3;2*5-9H,1-4H3
InChIKeyJWCUNNSDCZSKEI-UHFFFAOYSA-N
XLogP17.95
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.48
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-2-ylpyridine
CID 44423803
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
2,3-Dimethylfuran;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);2,3-dimethylthiophene;1,2-dimethyl-3-(trifluoromethyl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-trifluoro-2-methylbenzene;1,2,4-trimethylbenzene
CID 157295675
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
(2E)-3-(2-furyl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-en-1-amine
CID 46995818
4-(Furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-thiophen-3-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
CID 157947510
4-(Furan-2-yl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine;4-thiophen-2-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-3-amine
CID 159418970

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)?
The IUPAC name of 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine) (CID 159041552) is 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine).
What is the SMILES notation for 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)?
The canonical SMILES for 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine) is CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C.
What is the InChIKey of 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)?
The InChIKey is JWCUNNSDCZSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2.C12H20O.C12H20S.2C11H17N/c1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6;2*1-8(2)10-6-5-7-12-11(10)9(3)4/h7-8H,1-6H3;2*7-8H,1-6H3;2*5-9H,1-4H3.
What are the key properties of 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine)?
2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine) has a molecular weight of 895.48 g/mol, XLogP of 17.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylfuran;2,3-ditert-butylpyrazine;2,3-ditert-butylthiophene;bis(2,3-di(propan-2-yl)pyridine) is sourced from PubChem (CID 159041552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).