1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene

C46H30 — CID 176726740

About 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene (PubChem CID 176726740) has the molecular formula C46H30 and a molecular weight of 600.86 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene
• PubChem CID: 176726740
• Molecular Formula: C46H30
• Molecular Weight: 600.86 g/mol
• Exact Mass: 600.35
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3ccc(-c4cccc5c(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c67)cccc45)cc3c2)c([2H])c1[2H]
• InChI: InChI=1S/C46H30/c1-3-13-31(14-4-1)34-27-25-32-26-28-35(30-36(32)29-34)37-21-11-23-39-38(37)22-12-24-40(39)46-43-19-9-7-17-41(43)45(33-15-5-2-6-16-33)42-18-8-10-20-44(42)46/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D
• InChIKey: SORKRKGVMLGDCH-RLYBPOOHSA-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	600.86
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 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene (CID 176726740) is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene is [2H]c1c([2H])c([2H])c(-c2ccc3ccc(-c4cccc5c(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c67)cccc45)cc3c2)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene?

The InChIKey is SORKRKGVMLGDCH-RLYBPOOHSA-N. The full InChI is InChI=1S/C46H30/c1-3-13-31(14-4-1)34-27-25-32-26-28-35(30-36(32)29-34)37-21-11-23-39-38(37)22-12-24-40(39)46-43-19-9-7-17-41(43)45(33-15-5-2-6-16-33)42-18-8-10-20-44(42)46/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene?

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene has a molecular weight of 600.86 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 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene is sourced from PubChem (CID 176726740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).