1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene

C47H32 — CID 167425220

About 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene

1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene (PubChem CID 167425220) has the molecular formula C47H32 and a molecular weight of 603.82 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene
• PubChem CID: 167425220
• Molecular Formula: C47H32
• Molecular Weight: 603.82 g/mol
• Exact Mass: 603.29
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3c([2H])c([2H])c(-c4cccc5ccccc45)c([2H])c3c(Cc3ccc(-c4ccccc4)c4ccccc34)c2c1[2H]
• InChI: InChI=1S/C47H32/c1-3-14-32(15-4-1)40-28-26-36(39-21-9-10-22-41(39)40)30-45-42-23-11-12-24-43(42)47(34-17-5-2-6-18-34)44-29-27-35(31-46(44)45)38-25-13-19-33-16-7-8-20-37(33)38/h1-29,31H,30H2/i11D,12D,23D,24D,27D,29D,31D
• InChIKey: VRTBOBFEIGXKKE-RGIQKRQUSA-N
• XLogP: 12.89
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.82
LogP ≤ 5	12.89
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-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene (CID 167425220) is 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene is [2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3c([2H])c([2H])c(-c4cccc5ccccc45)c([2H])c3c(Cc3ccc(-c4ccccc4)c4ccccc34)c2c1[2H].

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

The InChIKey is VRTBOBFEIGXKKE-RGIQKRQUSA-N. The full InChI is InChI=1S/C47H32/c1-3-14-32(15-4-1)40-28-26-36(39-21-9-10-22-41(39)40)30-45-42-23-11-12-24-43(42)47(34-17-5-2-6-18-34)44-29-27-35(31-46(44)45)38-25-13-19-33-16-7-8-20-37(33)38/h1-29,31H,30H2/i11D,12D,23D,24D,27D,29D,31D.

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

1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene has a molecular weight of 603.82 g/mol, XLogP of 12.89, 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-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene is sourced from PubChem (CID 167425220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).