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

C46H28S — CID 171045853

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

3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171045853) has the molecular formula C46H28S and a molecular weight of 640.97 g/mol. Its IUPAC name is 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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: 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171045853
• Molecular Formula: C46H28S
• Molecular Weight: 640.97 g/mol
• Exact Mass: 640.37
• IUPAC Name: 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c4c5c(c([2H])c([2H])c([2H])c35)-c3c([2H])c([2H])c([2H])c([2H])c3S4)c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c4c3c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H28S/c1-2-11-29(12-3-1)32-25-33(36-23-24-44-46-39(36)18-10-19-40(46)38-17-8-9-20-43(38)47-44)27-34(26-32)45-37-16-7-5-14-31(37)28-42-35-15-6-4-13-30(35)21-22-41(42)45/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: RPTGPAXOHRRHOQ-XLKZZZAPSA-N
• XLogP: 13.43
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.97
LogP ≤ 5	13.43
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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171045853) is 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c4c5c(c([2H])c([2H])c([2H])c35)-c3c([2H])c([2H])c([2H])c([2H])c3S4)c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c4c3c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H].

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

The InChIKey is RPTGPAXOHRRHOQ-XLKZZZAPSA-N. The full InChI is InChI=1S/C46H28S/c1-2-11-29(12-3-1)32-25-33(36-23-24-44-46-39(36)18-10-19-40(46)38-17-8-9-20-43(38)47-44)27-34(26-32)45-37-16-7-5-14-31(37)28-42-35-15-6-4-13-30(35)21-22-41(42)45/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

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

3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 640.97 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 171045853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).