7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C48H30O — CID 170663761

About 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170663761) has the molecular formula C48H30O and a molecular weight of 630.82 g/mol. Its IUPAC name is 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170663761
• Molecular Formula: C48H30O
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.28
• IUPAC Name: 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6c7ccccc7ccc6c45)c4ccccc34)c([2H])c2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-14-31(15-4-1)35-28-27-34(30-43(35)32-16-5-2-6-17-32)45-37-20-9-11-22-39(37)46(40-23-12-10-21-38(40)45)41-24-13-25-44-47(41)42-29-26-33-18-7-8-19-36(33)48(42)49-44/h1-30H/i1D,3D,4D,14D,15D,27D,28D,30D
• InChIKey: VBZWPACBOJRQHD-VINQUCGUSA-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 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170663761) is 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6c7ccccc7ccc6c45)c4ccccc34)c([2H])c2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

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

What are the key properties of 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-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 7-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170663761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).