1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene

C34H22 — CID 164842244

About 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene

1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene (PubChem CID 164842244) has the molecular formula C34H22 and a molecular weight of 445.64 g/mol. Its IUPAC name is 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene.

Molecular Properties

• Compound Name: 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
• PubChem CID: 164842244
• Molecular Formula: C34H22
• Molecular Weight: 445.64 g/mol
• Exact Mass: 445.27
• IUPAC Name: 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])cccc34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C34H22/c1-2-12-25-22-26(21-20-23(25)10-1)33-29-15-5-7-17-31(29)34(32-18-8-6-16-30(32)33)28-19-9-13-24-11-3-4-14-27(24)28/h1-22H/i1D,2D,3D,4D,9D,10D,11D,12D,13D,14D,17D,19D,20D,21D,22D
• InChIKey: MAIALRIWXGBQRP-WUKRSVNTSA-N
• XLogP: 9.63
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.64
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene?

The IUPAC name of 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene (CID 164842244) is 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene.

What is the SMILES notation for 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene?

The canonical SMILES for 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])cccc34)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene?

The InChIKey is MAIALRIWXGBQRP-WUKRSVNTSA-N. The full InChI is InChI=1S/C34H22/c1-2-12-25-22-26(21-20-23(25)10-1)33-29-15-5-7-17-31(29)34(32-18-8-6-16-30(32)33)28-19-9-13-24-11-3-4-14-27(24)28/h1-22H/i1D,2D,3D,4D,9D,10D,11D,12D,13D,14D,17D,19D,20D,21D,22D.

What are the key properties of 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene?

1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene has a molecular weight of 445.64 g/mol, XLogP of 9.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-deuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene is sourced from PubChem (CID 164842244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).