anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene

C117H94N6O2S2 — CID 159201869

About anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene

anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene (PubChem CID 159201869) has the molecular formula C117H94N6O2S2 and a molecular weight of 1680.21 g/mol. Its IUPAC name is anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene.

Molecular Properties

• Compound Name: anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene
• PubChem CID: 159201869
• Molecular Formula: C117H94N6O2S2
• Molecular Weight: 1680.21 g/mol
• Exact Mass: 1678.69
• IUPAC Name: anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene
• SMILES: C1=CCC=C1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1
• InChI: InChI=1S/C18H12.2C14H10.C10H8.C9H7N.C8H6N2.C8H6O.C8H6S.C6H6.C5H5N.C5H6.C4H4N2.C4H4O.C4H4S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)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;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;2*1-2-4-5-3-1/h1-12H;2*1-10H;1-8H;1-7H;1-6H;2*1-6H;1-6H;1-5H;1-4H,5H2;1-4H;2*1-4H
• InChIKey: KPJVIIMWMXMELR-UHFFFAOYSA-N
• XLogP: 32.95
• TPSA: 103.62 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1680.21
LogP ≤ 5	32.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene?

The IUPAC name of anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene (CID 159201869) is anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene.

What is the SMILES notation for anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene?

The canonical SMILES for anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene is C1=CCC=C1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.

What is the InChIKey of anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene?

The InChIKey is KPJVIIMWMXMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.2C14H10.C10H8.C9H7N.C8H6N2.C8H6O.C8H6S.C6H6.C5H5N.C5H6.C4H4N2.C4H4O.C4H4S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)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;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;2*1-2-4-5-3-1/h1-12H;2*1-10H;1-8H;1-7H;1-6H;2*1-6H;1-6H;1-5H;1-4H,5H2;1-4H;2*1-4H.

What are the key properties of anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene?

anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene has a molecular weight of 1680.21 g/mol, XLogP of 32.95, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for anthracene;benzene;1-benzofuran;1-benzothiophene;chrysene;cyclopenta-1,3-diene;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;quinoxaline;thiophene is sourced from PubChem (CID 159201869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).