2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene

C76H128N4O3S — CID 160781196

IUPAC2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene
SMILESCC(C)(C)c1[nH]cc(CC(=O)O)c1C(C)(C)C.CC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.Cc1c[nH]c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C14H23NO2.C13H23N.C13H21N.C12H21N.C12H20O.C12H20S/c1-13(2,3)11-9(7-10(16)17)8-15-12(11)14(4,5)6;1-9-8-14-11(13(5,6)7)10(9)12(2,3)4;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;3*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h8,15H,7H2,1-6H3,(H,16,17);8,14H,1-7H3;7-9H,1-6H3;7-8,13H,1-6H3;2*7-8H,1-6H3
InChIKeySAPDPGJINQNLCC-UHFFFAOYSA-N
MW1177.95 g/mol
LogP22.66
Rot. Bonds2

About 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene

2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene (PubChem CID 160781196) has the molecular formula C76H128N4O3S and a molecular weight of 1177.95 g/mol. Its IUPAC name is 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene.

Molecular Properties

Compound Name2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene
PubChem CID160781196
Molecular FormulaC76H128N4O3S
Molecular Weight1177.95 g/mol
Exact Mass1176.97
IUPAC Name2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene
SMILESCC(C)(C)c1[nH]cc(CC(=O)O)c1C(C)(C)C.CC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.Cc1c[nH]c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C14H23NO2.C13H23N.C13H21N.C12H21N.C12H20O.C12H20S/c1-13(2,3)11-9(7-10(16)17)8-15-12(11)14(4,5)6;1-9-8-14-11(13(5,6)7)10(9)12(2,3)4;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;3*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h8,15H,7H2,1-6H3,(H,16,17);8,14H,1-7H3;7-9H,1-6H3;7-8,13H,1-6H3;2*7-8H,1-6H3
InChIKeySAPDPGJINQNLCC-UHFFFAOYSA-N
XLogP22.66
TPSA110.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.95
LogP ≤ 522.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene with MolForge

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Launch Full Analysis

Related Compounds

5-[(E)-1-[5-[2-fluoro-4-[4-(furan-3-yl)-2-methyl-3-[(1E,3E)-2-(1H-pyrrol-3-yl)penta-1,3-dienyl]pyrrol-1-yl]phenyl]-3-pyridinyl]prop-1-enyl]-1,3-thiazole
CID 163991025
2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
2-methyl-3-[[5-methyl-4-[2-(3-methyl-5-phenylthiophen-2-yl)ethyl]furan-2-yl]methyl]-1H-pyrrole
CID 129059158
2-[2-(5-methylfuran-3-yl)ethyl]-4-[2-(5-methylthiophen-3-yl)ethyl]-1H-pyrrole
CID 129059198
2-[2-(5-methylfuran-3-yl)ethyl]-4-(5-methylthiophen-3-yl)-1H-pyrrole
CID 134244088
3-(furan-2-yl)-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylpyridine
CID 140976742
2-[3-(furan-2-yl)-1-pyrrolidin-1-yl-2-(1H-pyrrol-2-yl)-3-thiophen-2-ylpiperidin-2-yl]pyridine
CID 140978872
2-[4-(furan-2-yl)-5-(1H-pyrrol-2-yl)thiophen-3-yl]pyridine
CID 140991023
4-(furan-2-yl)-2-(1H-pyrrol-2-yl)-3-thiophen-2-ylpyridine
CID 141023594
2-[5-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]pyridine
CID 141025066
4-(furan-2-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)-3-thiophen-2-yl-1H-indole
CID 141055418
2-[3-(furan-2-yl)-2-thiophen-2-ylphenyl]-1H-pyrrole
CID 141058588

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene?
The IUPAC name of 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene (CID 160781196) is 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene.
What is the SMILES notation for 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene?
The canonical SMILES for 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene is CC(C)(C)c1[nH]cc(CC(=O)O)c1C(C)(C)C.CC(C)(C)c1cc[nH]c1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccoc1C(C)(C)C.CC(C)(C)c1ccsc1C(C)(C)C.Cc1c[nH]c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene?
The InChIKey is SAPDPGJINQNLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.C13H23N.C13H21N.C12H21N.C12H20O.C12H20S/c1-13(2,3)11-9(7-10(16)17)8-15-12(11)14(4,5)6;1-9-8-14-11(13(5,6)7)10(9)12(2,3)4;1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;3*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h8,15H,7H2,1-6H3,(H,16,17);8,14H,1-7H3;7-9H,1-6H3;7-8,13H,1-6H3;2*7-8H,1-6H3.
What are the key properties of 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene?
2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene has a molecular weight of 1177.95 g/mol, XLogP of 22.66, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylfuran;2,3-ditert-butyl-4-methyl-1H-pyrrole;2,3-ditert-butylpyridine;2,3-ditert-butyl-1H-pyrrole;2-(4,5-ditert-butyl-1H-pyrrol-3-yl)acetic acid;2,3-ditert-butylthiophene is sourced from PubChem (CID 160781196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).