1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C42H26O — CID 170653285

About 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170653285) has the molecular formula C42H26O and a molecular weight of 556.73 g/mol. Its IUPAC name is 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170653285
• Molecular Formula: C42H26O
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.26
• IUPAC Name: 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc5oc6cc7ccccc7cc6c45)c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-3-12-27(13-4-1)31-22-23-34-36(24-31)40(28-14-5-2-6-15-28)32-18-9-10-19-33(32)41(34)35-20-11-21-38-42(35)37-25-29-16-7-8-17-30(29)26-39(37)43-38/h1-26H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
• InChIKey: ARFRBQSPYGXKKV-RXOJMXQBSA-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	556.73
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 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170653285) is 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc5oc6cc7ccccc7cc6c45)c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H].

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

The InChIKey is ARFRBQSPYGXKKV-RXOJMXQBSA-N. The full InChI is InChI=1S/C42H26O/c1-3-12-27(13-4-1)31-22-23-34-36(24-31)40(28-14-5-2-6-15-28)32-18-9-10-19-33(32)41(34)35-20-11-21-38-42(35)37-25-29-16-7-8-17-30(29)26-39(37)43-38/h1-26H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D.

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

1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 556.73 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 1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170653285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).