12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene

C49H34 — CID 171045485

About 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene

12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene (PubChem CID 171045485) has the molecular formula C49H34 and a molecular weight of 632.87 g/mol. Its IUPAC name is 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene.

Molecular Properties

• Compound Name: 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene
• PubChem CID: 171045485
• Molecular Formula: C49H34
• Molecular Weight: 632.87 g/mol
• Exact Mass: 632.33
• IUPAC Name: 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2ccc2c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4C5(C)C)c23)c([2H])c1[2H]
• InChI: InChI=1S/C49H34/c1-49(2)43-26-12-11-19-35(43)37-24-14-25-39-41(29-30-44(49)46(37)39)47-40-21-10-9-20-38(40)45(32-17-7-4-8-18-32)42-28-27-34-33(31-15-5-3-6-16-31)22-13-23-36(34)48(42)47/h3-30H,1-2H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: JPJVOUNPBMPDCH-DURQZGORSA-N
• XLogP: 13.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.87
LogP ≤ 5	13.61
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 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene?

The IUPAC name of 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene (CID 171045485) is 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene.

What is the SMILES notation for 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene?

The canonical SMILES for 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene is [2H]c1c([2H])c([2H])c(-c2cccc3c2ccc2c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4C5(C)C)c23)c([2H])c1[2H].

What is the InChIKey of 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene?

The InChIKey is JPJVOUNPBMPDCH-DURQZGORSA-N. The full InChI is InChI=1S/C49H34/c1-49(2)43-26-12-11-19-35(43)37-24-14-25-39-41(29-30-44(49)46(37)39)47-40-21-10-9-20-38(40)45(32-17-7-4-8-18-32)42-28-27-34-33(31-15-5-3-6-16-31)22-13-23-36(34)48(42)47/h3-30H,1-2H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D.

What are the key properties of 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene?

12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene has a molecular weight of 632.87 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene is sourced from PubChem (CID 171045485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).