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

C38H22O — CID 171045078

About 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[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-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171045078) has the molecular formula C38H22O and a molecular weight of 516.73 g/mol. Its IUPAC name is 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[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-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171045078
• Molecular Formula: C38H22O
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.31
• IUPAC Name: 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[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([2H])c3c([2H])c([2H])c4c(-c5c([2H])c([2H])c6c7c(c([2H])c([2H])c([2H])c57)-c5c([2H])c([2H])c([2H])c([2H])c5O6)c([2H])c([2H])c5c([2H])c([2H])c2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C38H22O/c1-2-7-23(8-3-1)26-17-13-24-16-20-33-27(18-14-25-15-19-32(26)36(24)37(25)33)28-21-22-35-38-30(28)10-6-11-31(38)29-9-4-5-12-34(29)39-35/h1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: GMTSMFRCCKTUJS-SMJVRUDNSA-N
• XLogP: 10.84
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	10.84
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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[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-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171045078) is 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[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-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[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-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[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([2H])c3c([2H])c([2H])c4c(-c5c([2H])c([2H])c6c7c(c([2H])c([2H])c([2H])c57)-c5c([2H])c([2H])c([2H])c([2H])c5O6)c([2H])c([2H])c5c([2H])c([2H])c2c3c54)c([2H])c1[2H].

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

The InChIKey is GMTSMFRCCKTUJS-SMJVRUDNSA-N. The full InChI is InChI=1S/C38H22O/c1-2-7-23(8-3-1)26-17-13-24-16-20-33-27(18-14-25-15-19-32(26)36(24)37(25)33)28-21-22-35-38-30(28)10-6-11-31(38)29-9-4-5-12-34(29)39-35/h1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D.

What are the key properties of 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[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-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 516.73 g/mol, XLogP of 10.84, 2 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-[2,3,4,5,7,8,9,10-octadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 171045078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).