1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene

C50H32 — CID 155641476

About 1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene

1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene (PubChem CID 155641476) has the molecular formula C50H32 and a molecular weight of 639.85 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene
• PubChem CID: 155641476
• Molecular Formula: C50H32
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.29
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c(-c4ccc5ccccc5c4)c([2H])c3c(-c3ccc(-c4cccc5ccccc45)cc3)c2c1[2H]
• InChI: InChI=1S/C50H32/c1-2-14-38-31-39(28-23-33(38)11-1)40-29-30-47-48(32-40)49(37-26-24-36(25-27-37)42-21-9-15-34-12-3-5-17-41(34)42)45-19-7-8-20-46(45)50(47)44-22-10-16-35-13-4-6-18-43(35)44/h1-32H/i7D,8D,19D,20D,29D,30D,32D
• InChIKey: XGKUHCYASGRVDL-PDWIIFMHSA-N
• XLogP: 14.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	14.12
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-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene (CID 155641476) is 1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c(-c4ccc5ccccc5c4)c([2H])c3c(-c3ccc(-c4cccc5ccccc45)cc3)c2c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene?

The InChIKey is XGKUHCYASGRVDL-PDWIIFMHSA-N. The full InChI is InChI=1S/C50H32/c1-2-14-38-31-39(28-23-33(38)11-1)40-29-30-47-48(32-40)49(37-26-24-36(25-27-37)42-21-9-15-34-12-3-5-17-41(34)42)45-19-7-8-20-46(45)50(47)44-22-10-16-35-13-4-6-18-43(35)44/h1-32H/i7D,8D,19D,20D,29D,30D,32D.

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

1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene has a molecular weight of 639.85 g/mol, XLogP of 14.12, 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-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene is sourced from PubChem (CID 155641476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).