1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine

C42H26N2O2 — CID 121475658

About 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine

1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine (PubChem CID 121475658) has the molecular formula C42H26N2O2 and a molecular weight of 606.78 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine
• PubChem CID: 121475658
• Molecular Formula: C42H26N2O2
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.30
• IUPAC Name: 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c([2H])c([2H])c1N2c1ccc2c3ccc(N4c5c([2H])c([2H])c([2H])c([2H])c5Oc5c([2H])c([2H])c([2H])c([2H])c54)cc3c3ccccc3c2c1
• InChI: InChI=1S/C42H26N2O2/c1-2-12-30-29(11-1)33-25-27(43-35-13-3-7-17-39(35)45-40-18-8-4-14-36(40)43)21-23-31(33)32-24-22-28(26-34(30)32)44-37-15-5-9-19-41(37)46-42-20-10-6-16-38(42)44/h1-26H/i3D,4D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D
• InChIKey: JXBBMNNEBBTCJO-MUMPEWGCSA-N
• XLogP: 12.30
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine?

The IUPAC name of 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine (CID 121475658) is 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine.

What is the SMILES notation for 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine?

The canonical SMILES for 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c([2H])c([2H])c1N2c1ccc2c3ccc(N4c5c([2H])c([2H])c([2H])c([2H])c5Oc5c([2H])c([2H])c([2H])c([2H])c54)cc3c3ccccc3c2c1.

What is the InChIKey of 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine?

The InChIKey is JXBBMNNEBBTCJO-MUMPEWGCSA-N. The full InChI is InChI=1S/C42H26N2O2/c1-2-12-30-29(11-1)33-25-27(43-35-13-3-7-17-39(35)45-40-18-8-4-14-36(40)43)21-23-31(33)32-24-22-28(26-34(30)32)44-37-15-5-9-19-41(37)46-42-20-10-6-16-38(42)44/h1-26H/i3D,4D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D.

What are the key properties of 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine?

1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine has a molecular weight of 606.78 g/mol, XLogP of 12.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,9-octadeuterio-10-[7-(1,2,3,4,6,7,8,9-octadeuteriophenoxazin-10-yl)triphenylen-2-yl]phenoxazine is sourced from PubChem (CID 121475658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).