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

C48H30O — CID 170653667

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

1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170653667) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170653667
• Molecular Formula: C48H30O
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.26
• IUPAC Name: 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c3cc(-c4c5ccccc5c(-c5ccccc5-c5ccccc5)c5ccccc45)ccc3oc21
• InChI: InChI=1S/C48H30O/c1-3-15-31(16-4-1)34-19-7-9-21-36(34)47-39-24-12-10-22-37(39)46(38-23-11-13-25-40(38)47)33-27-28-45-43(29-33)44-30-42(32-17-5-2-6-18-32)35-20-8-14-26-41(35)48(44)49-45/h1-30H/i8D,14D,20D,26D,30D
• InChIKey: AODXZGSNAHKTPR-IOXLCJSYSA-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	627.80
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 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170653667) is 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c3cc(-c4c5ccccc5c(-c5ccccc5-c5ccccc5)c5ccccc45)ccc3oc21.

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

The InChIKey is AODXZGSNAHKTPR-IOXLCJSYSA-N. The full InChI is InChI=1S/C48H30O/c1-3-15-31(16-4-1)34-19-7-9-21-36(34)47-39-24-12-10-22-37(39)46(38-23-11-13-25-40(38)47)33-27-28-45-43(29-33)44-30-42(32-17-5-2-6-18-32)35-20-8-14-26-41(35)48(44)49-45/h1-30H/i8D,14D,20D,26D,30D.

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

1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 627.80 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 1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).