benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene

C76H65N3O3S3 — CID 157421849

About benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene

benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene (PubChem CID 157421849) has the molecular formula C76H65N3O3S3 and a molecular weight of 1164.58 g/mol. Its IUPAC name is benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene.

Molecular Properties

• Compound Name: benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
• PubChem CID: 157421849
• Molecular Formula: C76H65N3O3S3
• Molecular Weight: 1164.58 g/mol
• Exact Mass: 1163.42
• IUPAC Name: benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
• SMILES: c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2ccccc2c1.c1ccc2cocc2c1.c1ccc2cscc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccoc1.c1ccsc1
• InChI: InChI=1S/C10H8.2C8H7N.2C8H6O.2C8H6S.C6H6.C4H5N.C4H4O.C4H4S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;3*1-2-4-5-3-1/h1-8H;2*1-6,9H;4*1-6H;1-6H;1-5H;2*1-4H
• InChIKey: BPMQZMDAFPHSDV-UHFFFAOYSA-N
• XLogP: 23.57
• TPSA: 86.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.58
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene?

The IUPAC name of benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene (CID 157421849) is benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene.

What is the SMILES notation for benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene?

The canonical SMILES for benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene is c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2ccccc2c1.c1ccc2cocc2c1.c1ccc2cscc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccoc1.c1ccsc1.

What is the InChIKey of benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene?

The InChIKey is BPMQZMDAFPHSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.2C8H7N.2C8H6O.2C8H6S.C6H6.C4H5N.C4H4O.C4H4S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;3*1-2-4-5-3-1/h1-8H;2*1-6,9H;4*1-6H;1-6H;1-5H;2*1-4H.

What are the key properties of benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene?

benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene has a molecular weight of 1164.58 g/mol, XLogP of 23.57, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene is sourced from PubChem (CID 157421849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).