5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C34H20S — CID 171044551

About 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171044551) has the molecular formula C34H20S and a molecular weight of 460.60 g/mol. Its IUPAC name is 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171044551
• Molecular Formula: C34H20S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.13
• IUPAC Name: 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc2cc3c(ccc4c(-c5ccc6c(c5)Sc5cccc7cccc-6c57)cccc43)cc2c1
• InChI: InChI=1S/C34H20S/c1-2-7-23-19-31-24(18-22(23)6-1)14-16-28-26(10-5-11-27(28)31)25-15-17-29-30-12-3-8-21-9-4-13-32(34(21)30)35-33(29)20-25/h1-20H
• InChIKey: DFLVAPRKUOMDHU-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171044551) is 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc2cc3c(ccc4c(-c5ccc6c(c5)Sc5cccc7cccc-6c57)cccc43)cc2c1.

What is the InChIKey of 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is DFLVAPRKUOMDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20S/c1-2-7-23-19-31-24(18-22(23)6-1)14-16-28-26(10-5-11-27(28)31)25-15-17-29-30-12-3-8-21-9-4-13-32(34(21)30)35-33(29)20-25/h1-20H.

What are the key properties of 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 460.60 g/mol, XLogP of 10.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 171044551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).