3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran

C42H26O — CID 177272019

About 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran (PubChem CID 177272019) has the molecular formula C42H26O and a molecular weight of 563.77 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran
• PubChem CID: 177272019
• Molecular Formula: C42H26O
• Molecular Weight: 563.77 g/mol
• Exact Mass: 563.31
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c([2H])c([2H])c([2H])c4c3c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c(-c4ccccc4)oc4ccccc34)c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-14-28(15-3-1)42-41(37-21-10-11-24-38(37)43-42)40-35-19-8-6-17-33(35)39(34-18-7-9-20-36(34)40)32-23-12-22-30-29-16-5-4-13-27(29)25-26-31(30)32/h1-26H/i4D,5D,6D,7D,8D,9D,12D,13D,16D,17D,18D,19D,20D,22D,23D,25D,26D
• InChIKey: IMACGJHGZBTBPD-HRLPYIMCSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.77
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran?

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran (CID 177272019) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran.

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

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran is [2H]c1c([2H])c([2H])c2c(-c3c([2H])c([2H])c([2H])c4c3c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c(-c4ccccc4)oc4ccccc34)c2c1[2H].

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

The InChIKey is IMACGJHGZBTBPD-HRLPYIMCSA-N. The full InChI is InChI=1S/C42H26O/c1-2-14-28(15-3-1)42-41(37-21-10-11-24-38(37)43-42)40-35-19-8-6-17-33(35)39(34-18-7-9-20-36(34)40)32-23-12-22-30-29-16-5-4-13-27(29)25-26-31(30)32/h1-26H/i4D,5D,6D,7D,8D,9D,12D,13D,16D,17D,18D,19D,20D,22D,23D,25D,26D.

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran has a molecular weight of 563.77 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)anthracen-9-yl]-2-phenyl-1-benzofuran is sourced from PubChem (CID 177272019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).