3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C44H26O — CID 171045036

About 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171045036) has the molecular formula C44H26O and a molecular weight of 596.85 g/mol. Its IUPAC name is 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171045036
• Molecular Formula: C44H26O
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.36
• IUPAC Name: 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c([2H])c2-c2c([2H])c([2H])c3c(c2[2H])-c2c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c(c24)O3)c([2H])c1[2H]
• InChI: InChI=1S/C44H26O/c1-2-7-27(8-3-1)34-22-19-32(35-21-17-31-16-15-29-9-4-10-30-18-23-37(35)44(31)42(29)30)25-38(34)33-20-24-40-39(26-33)36-13-5-11-28-12-6-14-41(45-40)43(28)36/h1-26H/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
• InChIKey: YNPGSPWFWUJNQS-JDLHVYKBSA-N
• XLogP: 12.51
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	12.51
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 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171045036) is 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[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 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c([2H])c2-c2c([2H])c([2H])c3c(c2[2H])-c2c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c(c24)O3)c([2H])c1[2H].

What is the InChIKey of 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is YNPGSPWFWUJNQS-JDLHVYKBSA-N. The full InChI is InChI=1S/C44H26O/c1-2-7-27(8-3-1)34-22-19-32(35-21-17-31-16-15-29-9-4-10-30-18-23-37(35)44(31)42(29)30)25-38(34)33-20-24-40-39(26-33)36-13-5-11-28-12-6-14-41(45-40)43(28)36/h1-26H/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.

What are the key properties of 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[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 596.85 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,10,11,12,14,15,16-nonadeuterio-4-[2,4,5-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8-oxatetracyclo[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 171045036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).