5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran

C50H30O — CID 177271218

About 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran

5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran (PubChem CID 177271218) has the molecular formula C50H30O and a molecular weight of 654.84 g/mol. Its IUPAC name is 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran
• PubChem CID: 177271218
• Molecular Formula: C50H30O
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.28
• IUPAC Name: 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4oc5ccc(-c6ccccc6)cc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3ccc3ccccc34)c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-2-13-31(14-3-1)33-26-28-46-45(29-33)50-39-18-7-6-17-36(39)44(30-47(50)51-46)49-42-21-10-8-19-40(42)48(41-20-9-11-22-43(41)49)38-24-12-23-35-34-16-5-4-15-32(34)25-27-37(35)38/h1-30H/i8D,9D,10D,11D,19D,20D,21D,22D
• InChIKey: QKLSIDQPXOATIT-PFXVNTQDSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	14.35
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 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran?

The IUPAC name of 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran (CID 177271218) is 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran?

The canonical SMILES for 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cc4oc5ccc(-c6ccccc6)cc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3ccc3ccccc34)c2c1[2H].

What is the InChIKey of 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran?

The InChIKey is QKLSIDQPXOATIT-PFXVNTQDSA-N. The full InChI is InChI=1S/C50H30O/c1-2-13-31(14-3-1)33-26-28-46-45(29-33)50-39-18-7-6-17-36(39)44(30-47(50)51-46)49-42-21-10-8-19-40(42)48(41-20-9-11-22-43(41)49)38-24-12-23-35-34-16-5-4-15-32(34)25-27-37(35)38/h1-30H/i8D,9D,10D,11D,19D,20D,21D,22D.

What are the key properties of 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran?

5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran has a molecular weight of 654.84 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 177271218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).