4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene

C54H34 — CID 140593106

About 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene

4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene (PubChem CID 140593106) has the molecular formula C54H34 and a molecular weight of 687.90 g/mol. Its IUPAC name is 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene.

Molecular Properties

• Compound Name: 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
• PubChem CID: 140593106
• Molecular Formula: C54H34
• Molecular Weight: 687.90 g/mol
• Exact Mass: 687.30
• IUPAC Name: 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4c(-c5cccc6c5ccc5cc7ccccc7cc56)cccc34)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H]
• InChI: InChI=1S/C54H34/c1-3-14-35(15-4-1)39-28-31-50-52(34-39)53(36-16-5-2-6-17-36)48-20-9-10-21-49(48)54(50)47-27-13-24-42-41(22-11-25-44(42)47)43-23-12-26-45-46(43)30-29-40-32-37-18-7-8-19-38(37)33-51(40)45/h1-34H/i2D,5D,6D,16D,17D
• InChIKey: DZPHEPKNFITDIJ-KZKSKIOJSA-N
• XLogP: 15.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene?

The IUPAC name of 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene (CID 140593106) is 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene.

What is the SMILES notation for 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene?

The canonical SMILES for 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4c(-c5cccc6c5ccc5cc7ccccc7cc56)cccc34)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H].

What is the InChIKey of 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene?

The InChIKey is DZPHEPKNFITDIJ-KZKSKIOJSA-N. The full InChI is InChI=1S/C54H34/c1-3-14-35(15-4-1)39-28-31-50-52(34-39)53(36-16-5-2-6-17-36)48-20-9-10-21-49(48)54(50)47-27-13-24-42-41(22-11-25-44(42)47)43-23-12-26-45-46(43)30-29-40-32-37-18-7-8-19-38(37)33-51(40)45/h1-34H/i2D,5D,6D,16D,17D.

What are the key properties of 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene?

4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene has a molecular weight of 687.90 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene is sourced from PubChem (CID 140593106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).