anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene

C81H61NO2S — CID 159445767

About anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene

anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene (PubChem CID 159445767) has the molecular formula C81H61NO2S and a molecular weight of 1112.45 g/mol. Its IUPAC name is anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene.

Molecular Properties

• Compound Name: anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene
• PubChem CID: 159445767
• Molecular Formula: C81H61NO2S
• Molecular Weight: 1112.45 g/mol
• Exact Mass: 1111.44
• IUPAC Name: anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene
• SMILES: c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1
• InChI: InChI=1S/C18H12.2C14H10.C10H8.C8H6O.C8H6S.C5H5N.C4H4O/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-12H;2*1-10H;1-8H;2*1-6H;1-5H;1-4H
• InChIKey: LSSYGMVMHXJUEV-UHFFFAOYSA-N
• XLogP: 23.67
• TPSA: 39.17 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.45
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene?

The IUPAC name of anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene (CID 159445767) is anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene.

What is the SMILES notation for anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene?

The canonical SMILES for anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene is c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.

What is the InChIKey of anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene?

The InChIKey is LSSYGMVMHXJUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.2C14H10.C10H8.C8H6O.C8H6S.C5H5N.C4H4O/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-12H;2*1-10H;1-8H;2*1-6H;1-5H;1-4H.

What are the key properties of anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene?

anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene has a molecular weight of 1112.45 g/mol, XLogP of 23.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for anthracene;1-benzofuran;1-benzothiophene;furan;naphthalene;phenanthrene;pyridine;triphenylene is sourced from PubChem (CID 159445767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).