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

C42H26O — CID 171421116

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 171421116) has the molecular formula C42H26O and a molecular weight of 554.72 g/mol. Its IUPAC name is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 171421116
• Molecular Formula: C42H26O
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3c5ccccc5ccc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-30(24-22-28)39-32-15-6-8-17-34(32)40(35-18-9-7-16-33(35)39)38-20-10-19-36-37-26-25-29-13-4-5-14-31(29)41(37)43-42(36)38/h1-26H/i6D,7D,8D,9D,15D,16D,17D,18D
• InChIKey: NMVRFWIYXIVMQE-SEUGGBKUSA-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	554.72
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'}

Frequently Asked Questions

What is the IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 171421116) is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3c5ccccc5ccc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H].

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

The InChIKey is NMVRFWIYXIVMQE-SEUGGBKUSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-30(24-22-28)39-32-15-6-8-17-34(32)40(35-18-9-7-16-33(35)39)38-20-10-19-36-37-26-25-29-13-4-5-14-31(29)41(37)43-42(36)38/h1-26H/i6D,7D,8D,9D,15D,16D,17D,18D.

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 554.72 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 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 171421116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).