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

C50H30O — CID 153473773

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

8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 153473773) has the molecular formula C50H30O and a molecular weight of 654.84 g/mol. Its IUPAC name is 8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 153473773
• Molecular Formula: C50H30O
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.28
• IUPAC Name: 8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(ccc5ccccc54)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc3)c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-3-11-38-32(9-1)19-22-36-29-37(24-26-39(36)38)49-43-15-7-5-13-41(43)48(42-14-6-8-16-44(42)49)34-20-17-31(18-21-34)35-25-28-47-46(30-35)45-27-23-33-10-2-4-12-40(33)50(45)51-47/h1-30H/i5D,6D,7D,8D,13D,14D,15D,16D
• InChIKey: IWIHICGRCHFOGO-QJHGOAIKSA-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 8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran (CID 153473773) is 8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(ccc5ccccc54)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc3)c2c1[2H].

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

The InChIKey is IWIHICGRCHFOGO-QJHGOAIKSA-N. The full InChI is InChI=1S/C50H30O/c1-3-11-38-32(9-1)19-22-36-29-37(24-26-39(36)38)49-43-15-7-5-13-41(43)48(42-14-6-8-16-44(42)49)34-20-17-31(18-21-34)35-25-28-47-46(30-35)45-27-23-33-10-2-4-12-40(33)50(45)51-47/h1-30H/i5D,6D,7D,8D,13D,14D,15D,16D.

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

8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-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 8-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 153473773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).