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

C40H42N8OS — CID 158432846

IUPACbenzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.C4H5N.C4H4O.C4H4S/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/h1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2;2*1-4H
InChIKeyHBWGKRAZXXFRNS-UHFFFAOYSA-N
MW682.90 g/mol
LogP9.36
Rot. Bonds

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

benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene (PubChem CID 158432846) has the molecular formula C40H42N8OS and a molecular weight of 682.90 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene
PubChem CID158432846
Molecular FormulaC40H42N8OS
Molecular Weight682.90 g/mol
Exact Mass682.32
IUPAC Namebenzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.C4H5N.C4H4O.C4H4S/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/h1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2;2*1-4H
InChIKeyHBWGKRAZXXFRNS-UHFFFAOYSA-N
XLogP9.36
TPSA115.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

5-(furan-2-yl)-3-pyridazin-3-yl-1-pyridin-2-yl-2-pyrimidin-2-yl-6-thiophen-2-yl-2H-pyrazine
CID 141035121
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
2-Tert-butylfuran;3-tert-butylfuran;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylthiophene;3-tert-butylthiophene;ethane
CID 157547111
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
2,5-Di(propan-2-yl)furan;2,5-di(propan-2-yl)pyrazine;2,6-di(propan-2-yl)pyrazine;bis(3,5-di(propan-2-yl)pyridazine);3,6-di(propan-2-yl)pyridazine;bis(2,4-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyridine);2,6-di(propan-2-yl)pyridine;3,5-di(propan-2-yl)pyridine;bis(2,4-di(propan-2-yl)pyrimidine);bis(2,5-di(propan-2-yl)pyrimidine);4,6-di(propan-2-yl)pyrimidine;2,5-di(propan-2-yl)thiophene
CID 157973309
Benzene;pyridazine;pyridine;pyrimidine;pyrylium;1,2,4-triazine;1,3,5-triazine
CID 158324621
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
Methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 158484046

Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene?
The IUPAC name of benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene (CID 158432846) is benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene?
The canonical SMILES for benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene is C1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene?
The InChIKey is HBWGKRAZXXFRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.C4H5N.C4H4O.C4H4S/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/h1-6H;1-5H;1-4H,5H2;3*1-4H;1-3H,4H2;2*1-4H.
What are the key properties of benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene?
benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene has a molecular weight of 682.90 g/mol, XLogP of 9.36, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;thiophene is sourced from PubChem (CID 158432846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).