benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine

C46H48N12OS2 — CID 159103471

IUPACbenzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
SMILESC1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnsc1.c1ncncn1
InChIInChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.C4H5N.C4H4O.C4H4S.C3H3N3.C3H3NS/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-4-5-3-1/h1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2;2*1-4H;1-3H;1-3H
InChIKeyKDOSCHRMIZSORD-UHFFFAOYSA-N
MW849.11 g/mol
LogP10.37
Rot. Bonds

About benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine

benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine (PubChem CID 159103471) has the molecular formula C46H48N12OS2 and a molecular weight of 849.11 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
PubChem CID159103471
Molecular FormulaC46H48N12OS2
Molecular Weight849.11 g/mol
Exact Mass848.35
IUPAC Namebenzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
SMILESC1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnsc1.c1ncncn1
InChIInChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.C4H5N.C4H4O.C4H4S.C3H3N3.C3H3NS/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-4-5-3-1/h1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2;2*1-4H;1-3H;1-3H
InChIKeyKDOSCHRMIZSORD-UHFFFAOYSA-N
XLogP10.37
TPSA167.29 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.11
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

1-(furan-2-yl)-1-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-3-pyridin-2-yl-1-pyrimidin-2-yl-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)thiadiazole
CID 141114814
benzene;furan;1H-imidazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;thiophene;1,3,5-triazine
CID 157132512
Furan;1-methylimidazole;1-methylpyrrole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene
CID 157391026
ethane;furan;pyrazine;pyridine;pyrimidine;1H-pyrrole;thiophene
CID 157452308
Benzene;ethane;furan;hexakis(2-methylpropane);pyrazine;pyridine;pyrimidine;thiophene
CID 157689464
Ethane;methane;2-methylfuran;1-methylimidazole;1-methylpyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyrrole;2-methylthiophene;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;toluene
CID 157900253
benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
CID 158388637
benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene
CID 158432846
Methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 158484046
cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene
CID 158614029
cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene
CID 158764400
Benzene;ethane;furan;methane;bis(1-methylimidazole);bis(1-methylpyrrole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,3-thiazole;thiophene
CID 158798955

Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine?
The IUPAC name of benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine (CID 159103471) is benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine?
The canonical SMILES for benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine is C1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnsc1.c1ncncn1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine?
The InChIKey is KDOSCHRMIZSORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.C4H5N.C4H4O.C4H4S.C3H3N3.C3H3NS/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-4-5-3-1/h1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2;2*1-4H;1-3H;1-3H.
What are the key properties of benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine?
benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine has a molecular weight of 849.11 g/mol, XLogP of 10.37, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine is sourced from PubChem (CID 159103471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).