7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran

C48H30O — CID 177072218

About 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran (PubChem CID 177072218) has the molecular formula C48H30O and a molecular weight of 635.85 g/mol. Its IUPAC name is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
• PubChem CID: 177072218
• Molecular Formula: C48H30O
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.31
• IUPAC Name: 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4c3oc3cccc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6ccccc6-c6ccccc6)c6c([2H])c([2H])c([2H])c([2H])c56)c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-28-36-34(30-33)27-29-43-47-42(24-13-25-44(47)49-48(36)43)46-40-22-11-9-20-38(40)45(39-21-10-12-23-41(39)46)37-19-8-7-18-35(37)32-16-5-2-6-17-32/h1-30H/i1D,3D,4D,9D,10D,11D,12D,14D,15D,20D,21D,22D,23D
• InChIKey: RVHCLBDNKZYEHD-WDYFXUTLSA-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	635.85
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-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran (CID 177072218) is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4c3oc3cccc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6ccccc6-c6ccccc6)c6c([2H])c([2H])c([2H])c([2H])c56)c34)c2)c([2H])c1[2H].

What is the InChIKey of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran?

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

What are the key properties of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran?

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran has a molecular weight of 635.85 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-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177072218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).