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

C48H30 — CID 153474296

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

1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene (PubChem CID 153474296) has the molecular formula C48H30 and a molecular weight of 636.95 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene
• PubChem CID: 153474296
• Molecular Formula: C48H30
• Molecular Weight: 636.95 g/mol
• Exact Mass: 636.42
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C48H30/c1-2-16-33-30-34(29-28-31(33)14-1)45-37-19-5-9-23-41(37)47(42-24-10-6-20-38(42)45)48-43-25-11-7-21-39(43)46(40-22-8-12-26-44(40)48)36-27-13-17-32-15-3-4-18-35(32)36/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: IJVSOIUSGOZVHQ-GMLXFPMMSA-N
• XLogP: 13.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.95
LogP ≤ 5	13.61
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-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene (CID 153474296) is 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

The InChIKey is IJVSOIUSGOZVHQ-GMLXFPMMSA-N. The full InChI is InChI=1S/C48H30/c1-2-16-33-30-34(29-28-31(33)14-1)45-37-19-5-9-23-41(37)47(42-24-10-6-20-38(42)45)48-43-25-11-7-21-39(43)46(40-22-8-12-26-44(40)48)36-27-13-17-32-15-3-4-18-35(32)36/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 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene?

1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene has a molecular weight of 636.95 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene is sourced from PubChem (CID 153474296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).