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

C46H30 — CID 155641791

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

1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene (PubChem CID 155641791) has the molecular formula C46H30 and a molecular weight of 612.93 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
• PubChem CID: 155641791
• Molecular Formula: C46H30
• Molecular Weight: 612.93 g/mol
• Exact Mass: 612.42
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H30/c1-2-12-31(13-3-1)32-24-26-35(27-25-32)45-41-20-8-9-21-42(41)46(40-23-11-17-34-15-5-7-19-38(34)40)43-29-28-36(30-44(43)45)39-22-10-16-33-14-4-6-18-37(33)39/h1-30H/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,29D,30D
• InChIKey: SADDNVOJJOMOEI-GMLXFPMMSA-N
• XLogP: 12.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.93
LogP ≤ 5	12.97
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(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene (CID 155641791) is 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is SADDNVOJJOMOEI-GMLXFPMMSA-N. The full InChI is InChI=1S/C46H30/c1-2-12-31(13-3-1)32-24-26-35(27-25-32)45-41-20-8-9-21-42(41)46(40-23-11-17-34-15-5-7-19-38(34)40)43-29-28-36(30-44(43)45)39-22-10-16-33-14-4-6-18-37(33)39/h1-30H/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,29D,30D.

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

1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene has a molecular weight of 612.93 g/mol, XLogP of 12.97, 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(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene is sourced from PubChem (CID 155641791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).