1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene

C48H30 — CID 177072005

About 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene

1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene (PubChem CID 177072005) has the molecular formula C48H30 and a molecular weight of 628.90 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene
• PubChem CID: 177072005
• Molecular Formula: C48H30
• Molecular Weight: 628.90 g/mol
• Exact Mass: 628.37
• IUPAC Name: 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cccc(-c4ccccc4-c4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c5c4c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c45)c3)c2c1[2H]
• InChI: InChI=1S/C48H30/c1-5-18-37-31(12-1)24-26-43-45(37)29-34-14-3-7-21-40(34)47(43)36-17-11-16-33(28-36)39-20-9-10-23-42(39)48-41-22-8-4-15-35(41)30-46-38-19-6-2-13-32(38)25-27-44(46)48/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,12D,13D,14D,15D,18D,19D,21D,22D,24D,25D,26D,27D,29D,30D
• InChIKey: UTVYEYHTBYOAJR-YEDPOKNMSA-N
• XLogP: 13.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
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 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene?

The IUPAC name of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene (CID 177072005) is 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene.

What is the SMILES notation for 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene?

The canonical SMILES for 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene is [2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cccc(-c4ccccc4-c4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c5c4c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c45)c3)c2c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene?

The InChIKey is UTVYEYHTBYOAJR-YEDPOKNMSA-N. The full InChI is InChI=1S/C48H30/c1-5-18-37-31(12-1)24-26-43-45(37)29-34-14-3-7-21-40(34)47(43)36-17-11-16-33(28-36)39-20-9-10-23-42(39)48-41-22-8-4-15-35(41)30-46-38-19-6-2-13-32(38)25-27-44(46)48/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,12D,13D,14D,15D,18D,19D,21D,22D,24D,25D,26D,27D,29D,30D.

What are the key properties of 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene?

1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene has a molecular weight of 628.90 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 1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene is sourced from PubChem (CID 177072005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).