1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene

C42H28 — CID 155641646

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

1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene (PubChem CID 155641646) has the molecular formula C42H28 and a molecular weight of 560.86 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
• PubChem CID: 155641646
• Molecular Formula: C42H28
• Molecular Weight: 560.86 g/mol
• Exact Mass: 560.39
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c4[2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C42H28/c1-3-13-29(14-4-1)32-25-26-39-40(28-32)42(38-23-10-9-22-37(38)41(39)31-16-5-2-6-17-31)34-20-11-19-33(27-34)36-24-12-18-30-15-7-8-21-35(30)36/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,24D,25D,26D,27D,28D
• InChIKey: AQNNGHHEUCXVNO-XLKZZZAPSA-N
• XLogP: 11.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	11.81
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 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene (CID 155641646) is 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c4[2H])c3c2[2H])c([2H])c1[2H].

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

The InChIKey is AQNNGHHEUCXVNO-XLKZZZAPSA-N. The full InChI is InChI=1S/C42H28/c1-3-13-29(14-4-1)32-25-26-39-40(28-32)42(38-23-10-9-22-37(38)41(39)31-16-5-2-6-17-31)34-20-11-19-33(27-34)36-24-12-18-30-15-7-8-21-35(30)36/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,24D,25D,26D,27D,28D.

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

1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene has a molecular weight of 560.86 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene is sourced from PubChem (CID 155641646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).