1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran

C50H30O2 — CID 176742993

About 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran

1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran (PubChem CID 176742993) has the molecular formula C50H30O2 and a molecular weight of 670.84 g/mol. Its IUPAC name is 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran
• PubChem CID: 176742993
• Molecular Formula: C50H30O2
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.27
• IUPAC Name: 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5c(c4)oc4cc6c(-c7ccc8ccccc8c7)coc6cc45)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C50H30O2/c1-2-11-33(12-3-1)49-39-14-6-8-16-41(39)50(42-17-9-7-15-40(42)49)34-21-18-32(19-22-34)36-24-25-38-43-28-46-44(29-48(43)52-47(38)27-36)45(30-51-46)37-23-20-31-10-4-5-13-35(31)26-37/h1-30H/i6D,7D,8D,9D,14D,15D,16D,17D
• InChIKey: IUUPMMGQUNSFHH-MPTKUDDZSA-N
• XLogP: 14.46
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran?

The IUPAC name of 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran (CID 176742993) is 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran.

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

The canonical SMILES for 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5c(c4)oc4cc6c(-c7ccc8ccccc8c7)coc6cc45)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

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

The InChIKey is IUUPMMGQUNSFHH-MPTKUDDZSA-N. The full InChI is InChI=1S/C50H30O2/c1-2-11-33(12-3-1)49-39-14-6-8-16-41(39)50(42-17-9-7-15-40(42)49)34-21-18-32(19-22-34)36-24-25-38-43-28-46-44(29-48(43)52-47(38)27-36)45(30-51-46)37-23-20-31-10-4-5-13-35(31)26-37/h1-30H/i6D,7D,8D,9D,14D,15D,16D,17D.

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

1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran has a molecular weight of 670.84 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-2-yl-7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[5,6-b][1]benzofuran is sourced from PubChem (CID 176742993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).