benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene

C107H223N15O2S2 — CID 158798955

IUPACbenzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1cccc1.Cn1ccnc1.Cn1ccnc1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C6H6.2C5H7N.C5H5N.2C4H6N2.3C4H4N2.C4H4O.C4H4S.C3H3NO.C3H3NS.24C2H6.4CH4/c1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-6-3-2-5-4-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-5-3-4-1;24*1-2;;;;/h1-6H;2*2-5H,1H3;1-5H;2*2-4H,1H3;3*1-4H;2*1-4H;2*1-3H;24*1-2H3;4*1H4
InChIKeyITFQYFMATYVONQ-UHFFFAOYSA-N
MW1816.20 g/mol
LogP39.11
Rot. Bonds

About benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene

benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene (PubChem CID 158798955) has the molecular formula C107H223N15O2S2 and a molecular weight of 1816.20 g/mol. Its IUPAC name is benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene.

Molecular Properties

Compound Namebenzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene
PubChem CID158798955
Molecular FormulaC107H223N15O2S2
Molecular Weight1816.20 g/mol
Exact Mass1814.73
IUPAC Namebenzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1cccc1.Cn1ccnc1.Cn1ccnc1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C6H6.2C5H7N.C5H5N.2C4H6N2.3C4H4N2.C4H4O.C4H4S.C3H3NO.C3H3NS.24C2H6.4CH4/c1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-6-3-2-5-4-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-5-3-4-1;24*1-2;;;;/h1-6H;2*2-5H,1H3;1-5H;2*2-4H,1H3;3*1-4H;2*1-4H;2*1-3H;24*1-2H3;4*1H4
InChIKeyITFQYFMATYVONQ-UHFFFAOYSA-N
XLogP39.11
TPSA187.79 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001816.20
LogP ≤ 539.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene?
The IUPAC name of benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene (CID 158798955) is benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene.
What is the SMILES notation for benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene?
The canonical SMILES for benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene is C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.Cn1cccc1.Cn1ccnc1.Cn1ccnc1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.
What is the InChIKey of benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene?
The InChIKey is ITFQYFMATYVONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.2C5H7N.C5H5N.2C4H6N2.3C4H4N2.C4H4O.C4H4S.C3H3NO.C3H3NS.24C2H6.4CH4/c1-2-4-6-5-3-1;2*1-6-4-2-3-5-6;1-2-4-6-5-3-1;2*1-6-3-2-5-4-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-5-3-4-1;24*1-2;;;;/h1-6H;2*2-5H,1H3;1-5H;2*2-4H,1H3;3*1-4H;2*1-4H;2*1-3H;24*1-2H3;4*1H4.
What are the key properties of benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene?
benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene has a molecular weight of 1816.20 g/mol, XLogP of 39.11, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene is sourced from PubChem (CID 158798955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).