3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C42H26S — CID 165153880

About 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 165153880) has the molecular formula C42H26S and a molecular weight of 587.89 g/mol. Its IUPAC name is 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 165153880
• Molecular Formula: C42H26S
• Molecular Weight: 587.89 g/mol
• Exact Mass: 587.33
• IUPAC Name: 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: [2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2
• InChI: InChI=1S/C42H26S/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)40-32-17-4-6-19-34(32)41(35-20-7-5-18-33(35)40)37-24-25-39-42-31(21-11-22-36(37)42)30-16-8-9-23-38(30)43-39/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,24D,25D,26D
• InChIKey: IDZNUZPNLLNEML-YBTNFMTPSA-N
• XLogP: 12.28
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.89
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 165153880) is 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is [2H]c1cc2c(c([2H])c1[2H])-c1c([2H])c([2H])c([2H])c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c(c13)S2.

What is the InChIKey of 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is IDZNUZPNLLNEML-YBTNFMTPSA-N. The full InChI is InChI=1S/C42H26S/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)40-32-17-4-6-19-34(32)41(35-20-7-5-18-33(35)40)37-24-25-39-42-31(21-11-22-36(37)42)30-16-8-9-23-38(30)43-39/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,24D,25D,26D.

What are the key properties of 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 587.89 g/mol, XLogP of 12.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,10,11,14,15,16-octadeuterio-12-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 165153880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).