1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C48H30O — CID 170653282

About 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170653282) has the molecular formula C48H30O and a molecular weight of 637.86 g/mol. Its IUPAC name is 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170653282
• Molecular Formula: C48H30O
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.32
• IUPAC Name: 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5oc6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6c5c4)c4ccccc34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-18-13-19-34(28-33)46-37-21-8-10-23-39(37)47(40-24-11-9-22-38(40)46)35-26-27-45-43(29-35)44-30-42(32-16-5-2-6-17-32)36-20-7-12-25-41(36)48(44)49-45/h1-30H/i1D,2D,3D,4D,5D,6D,7D,12D,14D,15D,16D,17D,20D,25D,30D
• InChIKey: LUCWVWZNHOSTSA-YRNQLAPCSA-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	637.86
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 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170653282) is 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5oc6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6c5c4)c4ccccc34)c2)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The InChIKey is LUCWVWZNHOSTSA-YRNQLAPCSA-N. The full InChI is InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-18-13-19-34(28-33)46-37-21-8-10-23-39(37)47(40-24-11-9-22-38(40)46)35-26-27-45-43(29-35)44-30-42(32-16-5-2-6-17-32)36-20-7-12-25-41(36)48(44)49-45/h1-30H/i1D,2D,3D,4D,5D,6D,7D,12D,14D,15D,16D,17D,20D,25D,30D.

What are the key properties of 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 637.86 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 1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).