bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane

C71H99N7O2S2 — CID 161084889

IUPACbis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane
SMILESC.Cc1c[nH]cc1C.Cc1cc[nH]c1C.Cc1cc[nH]c1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C
InChIInChI=1S/4C7H9N.3C6H9N.2C6H8O.2C6H8S.CH4/c2*1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-5-3-7-4-6(5)2;6*1-5-3-4-7-6(5)2;/h4*3-5H,1-2H3;3*3-4,7H,1-2H3;4*3-4H,1-2H3;1H4
InChIKeyUGJKXBQPCGSNHF-UHFFFAOYSA-N
MW1146.75 g/mol
LogP20.85
Rot. Bonds

About bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane

bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane (PubChem CID 161084889) has the molecular formula C71H99N7O2S2 and a molecular weight of 1146.75 g/mol. Its IUPAC name is bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane.

Molecular Properties

Compound Namebis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane
PubChem CID161084889
Molecular FormulaC71H99N7O2S2
Molecular Weight1146.75 g/mol
Exact Mass1145.73
IUPAC Namebis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane
SMILESC.Cc1c[nH]cc1C.Cc1cc[nH]c1C.Cc1cc[nH]c1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C
InChIInChI=1S/4C7H9N.3C6H9N.2C6H8O.2C6H8S.CH4/c2*1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-5-3-7-4-6(5)2;6*1-5-3-4-7-6(5)2;/h4*3-5H,1-2H3;3*3-4,7H,1-2H3;4*3-4H,1-2H3;1H4
InChIKeyUGJKXBQPCGSNHF-UHFFFAOYSA-N
XLogP20.85
TPSA125.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.75
LogP ≤ 520.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane?
The IUPAC name of bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane (CID 161084889) is bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane.
What is the SMILES notation for bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane?
The canonical SMILES for bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane is C.Cc1c[nH]cc1C.Cc1cc[nH]c1C.Cc1cc[nH]c1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.
What is the InChIKey of bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane?
The InChIKey is UGJKXBQPCGSNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H9N.3C6H9N.2C6H8O.2C6H8S.CH4/c2*1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-5-3-7-4-6(5)2;6*1-5-3-4-7-6(5)2;/h4*3-5H,1-2H3;3*3-4,7H,1-2H3;4*3-4H,1-2H3;1H4.
What are the key properties of bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane?
bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane has a molecular weight of 1146.75 g/mol, XLogP of 20.85, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylfuran);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(2,3-dimethyl-1H-pyrrole);3,4-dimethyl-1H-pyrrole;bis(2,3-dimethylthiophene);methane is sourced from PubChem (CID 161084889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).