4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene

C50H32 — CID 140593081

About 4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene

4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene (PubChem CID 140593081) has the molecular formula C50H32 and a molecular weight of 637.84 g/mol. Its IUPAC name is 4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene.

Molecular Properties

• Compound Name: 4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
• PubChem CID: 140593081
• Molecular Formula: C50H32
• Molecular Weight: 637.84 g/mol
• Exact Mass: 637.28
• IUPAC Name: 4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5cccc6c5ccc5cc7ccccc7cc56)cc4)cc3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C50H32/c1-2-11-36(12-3-1)49-44-15-6-8-17-46(44)50(47-18-9-7-16-45(47)49)37-27-23-34(24-28-37)33-21-25-35(26-22-33)41-19-10-20-42-43(41)30-29-40-31-38-13-4-5-14-39(38)32-48(40)42/h1-32H/i1D,2D,3D,11D,12D
• InChIKey: KMTRWGBLWMOFBO-QJJXXHCMSA-N
• XLogP: 14.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.84
LogP ≤ 5	14.12
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-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene?

The IUPAC name of 4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene (CID 140593081) is 4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene.

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

The canonical SMILES for 4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5cccc6c5ccc5cc7ccccc7cc56)cc4)cc3)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is KMTRWGBLWMOFBO-QJJXXHCMSA-N. The full InChI is InChI=1S/C50H32/c1-2-11-36(12-3-1)49-44-15-6-8-17-46(44)50(47-18-9-7-16-45(47)49)37-27-23-34(24-28-37)33-21-25-35(26-22-33)41-19-10-20-42-43(41)30-29-40-31-38-13-4-5-14-39(38)32-48(40)42/h1-32H/i1D,2D,3D,11D,12D.

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

4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene has a molecular weight of 637.84 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene is sourced from PubChem (CID 140593081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).