1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C48H30O — CID 170662844

About 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170662844) has the molecular formula C48H30O and a molecular weight of 630.82 g/mol. Its IUPAC name is 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170662844
• Molecular Formula: C48H30O
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.28
• IUPAC Name: 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4oc5cc6ccccc6cc5c34)c3ccccc23)c(-c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)36-17-6-7-18-37(36)46-38-19-8-10-21-40(38)47(41-22-11-9-20-39(41)46)42-23-12-24-44-48(42)43-29-34-15-4-5-16-35(34)30-45(43)49-44/h1-30H/i6D,7D,17D,18D,25D,26D,27D,28D
• InChIKey: MUSHWIAKTJHNNA-AFSCXWJTSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170662844) is 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4oc5cc6ccccc6cc5c34)c3ccccc23)c(-c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c1[2H].

What is the InChIKey of 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is MUSHWIAKTJHNNA-AFSCXWJTSA-N. The full InChI is InChI=1S/C48H30O/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)36-17-6-7-18-37(36)46-38-19-8-10-21-40(38)47(41-22-11-9-20-39(41)46)42-23-12-24-44-48(42)43-29-34-15-4-5-16-35(34)30-45(43)49-44/h1-30H/i6D,7D,17D,18D,25D,26D,27D,28D.

What are the key properties of 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 630.82 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170662844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).