12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C44H26S — CID 171045609

About 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 171045609) has the molecular formula C44H26S and a molecular weight of 591.79 g/mol. Its IUPAC name is 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• PubChem CID: 171045609
• Molecular Formula: C44H26S
• Molecular Weight: 591.79 g/mol
• Exact Mass: 591.21
• IUPAC Name: 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)ccc2S3)c([2H])c1[2H]
• InChI: InChI=1S/C44H26S/c1-2-7-27(8-3-1)34-22-24-41-44-36(34)13-6-14-37(44)39-26-32(19-23-40(39)45-41)31-11-5-12-33(25-31)35-20-17-30-16-15-28-9-4-10-29-18-21-38(35)43(30)42(28)29/h1-26H/i1D,2D,3D,7D,8D
• InChIKey: MSKMVSHPQVEJPT-RCQSQLKUSA-N
• XLogP: 12.87
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.79
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The IUPAC name of 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171045609) is 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

What is the SMILES notation for 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The canonical SMILES for 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)ccc2S3)c([2H])c1[2H].

What is the InChIKey of 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The InChIKey is MSKMVSHPQVEJPT-RCQSQLKUSA-N. The full InChI is InChI=1S/C44H26S/c1-2-7-27(8-3-1)34-22-24-41-44-36(34)13-6-14-37(44)39-26-32(19-23-40(39)45-41)31-11-5-12-33(25-31)35-20-17-30-16-15-28-9-4-10-29-18-21-38(35)43(30)42(28)29/h1-26H/i1D,2D,3D,7D,8D.

What are the key properties of 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 591.79 g/mol, XLogP of 12.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 171045609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).