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

C44H28 — CID 168818450

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

1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene (PubChem CID 168818450) has the molecular formula C44H28 and a molecular weight of 581.86 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
• PubChem CID: 168818450
• Molecular Formula: C44H28
• Molecular Weight: 581.86 g/mol
• Exact Mass: 581.38
• IUPAC Name: 1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C44H28/c1-3-13-32-26-35(22-20-29(32)10-1)43-39-17-7-8-18-40(39)44(36-23-21-30-11-2-4-14-33(30)27-36)42-28-34(24-25-41(42)43)38-19-9-15-31-12-5-6-16-37(31)38/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,26D,27D
• InChIKey: NFSVZLIMGJFHKK-QPWZIQHHSA-N
• XLogP: 12.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	12.45
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 1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene?

The IUPAC name of 1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene (CID 168818450) is 1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

The InChIKey is NFSVZLIMGJFHKK-QPWZIQHHSA-N. The full InChI is InChI=1S/C44H28/c1-3-13-32-26-35(22-20-29(32)10-1)43-39-17-7-8-18-40(39)44(36-23-21-30-11-2-4-14-33(30)27-36)42-28-34(24-25-41(42)43)38-19-9-15-31-12-5-6-16-37(31)38/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,26D,27D.

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

1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene has a molecular weight of 581.86 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-9,10-bis(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene is sourced from PubChem (CID 168818450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).