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

C48H32 — CID 155641902

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

1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene (PubChem CID 155641902) has the molecular formula C48H32 and a molecular weight of 615.83 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene
• PubChem CID: 155641902
• Molecular Formula: C48H32
• Molecular Weight: 615.83 g/mol
• Exact Mass: 615.29
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3c([2H])c(-c4cccc5ccccc45)c([2H])c([2H])c3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[2H]
• InChI: InChI=1S/C48H32/c1-4-15-33(16-5-1)38-29-39(34-17-6-2-7-18-34)31-40(30-38)48-44-25-13-12-24-43(44)47(36-20-8-3-9-21-36)46-32-37(27-28-45(46)48)42-26-14-22-35-19-10-11-23-41(35)42/h1-32H/i12D,13D,24D,25D,27D,28D,32D
• InChIKey: KHYXTMDQASYOGK-CHISPTAVSA-N
• XLogP: 13.48
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.83
LogP ≤ 5	13.48
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-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene (CID 155641902) is 1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene is [2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3c([2H])c(-c4cccc5ccccc45)c([2H])c([2H])c3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[2H].

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

The InChIKey is KHYXTMDQASYOGK-CHISPTAVSA-N. The full InChI is InChI=1S/C48H32/c1-4-15-33(16-5-1)38-29-39(34-17-6-2-7-18-34)31-40(30-38)48-44-25-13-12-24-43(44)47(36-20-8-3-9-21-36)46-32-37(27-28-45(46)48)42-26-14-22-35-19-10-11-23-41(35)42/h1-32H/i12D,13D,24D,25D,27D,28D,32D.

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

1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene has a molecular weight of 615.83 g/mol, XLogP of 13.48, 5 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-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene is sourced from PubChem (CID 155641902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).