benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene

C69H60N10OS2 — CID 161273330

IUPACbenzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
SMILESc1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C9H7N.C8H7N.C8H6O.C8H6S.C6H6.C5H5N.3C4H4N2.C4H4S/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h2*1-7H;1-6,9H;2*1-6H;1-6H;1-5H;3*1-4H;1-4H
InChIKeyVECOBEBSXAMTNI-UHFFFAOYSA-N
MW1109.44 g/mol
LogP17.92
Rot. Bonds

About benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene

benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene (PubChem CID 161273330) has the molecular formula C69H60N10OS2 and a molecular weight of 1109.44 g/mol. Its IUPAC name is benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene.

Molecular Properties

Compound Namebenzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
PubChem CID161273330
Molecular FormulaC69H60N10OS2
Molecular Weight1109.44 g/mol
Exact Mass1108.44
IUPAC Namebenzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
SMILESc1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C9H7N.C8H7N.C8H6O.C8H6S.C6H6.C5H5N.3C4H4N2.C4H4S/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h2*1-7H;1-6,9H;2*1-6H;1-6H;1-5H;3*1-4H;1-4H
InChIKeyVECOBEBSXAMTNI-UHFFFAOYSA-N
XLogP17.92
TPSA144.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.44
LogP ≤ 517.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

1-benzofuran;1-benzothiophene;1H-indole;methane
CID 159295351
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 167675884
1-benzothiophene;1H-imidazole;1H-indole;oxadiazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole
CID 160579420
1H-indole;pyridine;quinoline
CID 158744845
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3,4-thiadiazole;1,3-thiazole;thiophene
CID 158074643
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 161427477
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;bis(1H-indole);1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;bis(pyridine);bis(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 158352591
1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline
CID 159084815
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indazole;1H-indole;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 158039060
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;bis(1H-imidazole);1H-indole;isoquinoline;methane;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
CID 158213920
benzene;furan;1H-imidazole;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
CID 160805940
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine
CID 175076510

Frequently Asked Questions

What is the IUPAC name of benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene?
The IUPAC name of benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene (CID 161273330) is benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene.
What is the SMILES notation for benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene?
The canonical SMILES for benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene is c1ccc2[nH]ccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1.
What is the InChIKey of benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene?
The InChIKey is VECOBEBSXAMTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C8H7N.C8H6O.C8H6S.C6H6.C5H5N.3C4H4N2.C4H4S/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h2*1-7H;1-6,9H;2*1-6H;1-6H;1-5H;3*1-4H;1-4H.
What are the key properties of benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene?
benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene has a molecular weight of 1109.44 g/mol, XLogP of 17.92, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene is sourced from PubChem (CID 161273330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).