5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene

C44H28 — CID 156663099

About 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene (PubChem CID 156663099) has the molecular formula C44H28 and a molecular weight of 564.76 g/mol. Its IUPAC name is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene.

Molecular Properties

• Compound Name: 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
• PubChem CID: 156663099
• Molecular Formula: C44H28
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.27
• IUPAC Name: 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
• InChI: InChI=1S/C44H28/c1-2-12-29(13-3-1)30-22-25-32(26-23-30)42-37-18-8-10-20-39(37)44(40-21-11-9-19-38(40)42)41-28-33-27-24-31-14-4-5-15-34(31)43(33)36-17-7-6-16-35(36)41/h1-28H/i8D,9D,10D,11D,18D,19D,20D,21D
• InChIKey: HJTDQPHXFZAXEX-SFPGZYBVSA-N
• XLogP: 12.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	12.45
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 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene?

The IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene (CID 156663099) is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene.

What is the SMILES notation for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene?

The canonical SMILES for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene is [2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H].

What is the InChIKey of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene?

The InChIKey is HJTDQPHXFZAXEX-SFPGZYBVSA-N. The full InChI is InChI=1S/C44H28/c1-2-12-29(13-3-1)30-22-25-32(26-23-30)42-37-18-8-10-20-39(37)44(40-21-11-9-19-38(40)42)41-28-33-27-24-31-14-4-5-15-34(31)43(33)36-17-7-6-16-35(36)41/h1-28H/i8D,9D,10D,11D,18D,19D,20D,21D.

What are the key properties of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene?

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene has a molecular weight of 564.76 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene is sourced from PubChem (CID 156663099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).