3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine

C47H31N — CID 176639528

About 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine

3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine (PubChem CID 176639528) has the molecular formula C47H31N and a molecular weight of 613.80 g/mol. Its IUPAC name is 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine.

Molecular Properties

• Compound Name: 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine
• PubChem CID: 176639528
• Molecular Formula: C47H31N
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.27
• IUPAC Name: 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3c(-c3ccc4ccc(-c5cccnc5)cc4c3)c2c1[2H]
• InChI: InChI=1S/C47H31N/c1-3-13-33(14-4-1)39-22-11-23-40(34-15-5-2-6-16-34)46(39)47-43-20-9-7-18-41(43)45(42-19-8-10-21-44(42)47)36-27-25-32-24-26-35(29-38(32)30-36)37-17-12-28-48-31-37/h1-31H/i7D,9D,18D,20D
• InChIKey: BWYUYJQJGRCMEM-MCEMEEANSA-N
• XLogP: 12.88
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine?

The IUPAC name of 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine (CID 176639528) is 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine.

What is the SMILES notation for 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine?

The canonical SMILES for 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine is [2H]c1c([2H])c([2H])c2c(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3c(-c3ccc4ccc(-c5cccnc5)cc4c3)c2c1[2H].

What is the InChIKey of 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine?

The InChIKey is BWYUYJQJGRCMEM-MCEMEEANSA-N. The full InChI is InChI=1S/C47H31N/c1-3-13-33(14-4-1)39-22-11-23-40(34-15-5-2-6-16-34)46(39)47-43-20-9-7-18-41(43)45(42-19-8-10-21-44(42)47)36-27-25-32-24-26-35(29-38(32)30-36)37-17-12-28-48-31-37/h1-31H/i7D,9D,18D,20D.

What are the key properties of 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine?

3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine has a molecular weight of 613.80 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine is sourced from PubChem (CID 176639528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).