1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran

C40H24O — CID 177071896

About 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran

1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran (PubChem CID 177071896) has the molecular formula C40H24O and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran
• PubChem CID: 177071896
• Molecular Formula: C40H24O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.21
• IUPAC Name: 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3cc4c(cc3c2)oc2cccc(-c3c5ccccc5cc5c3ccc3ccccc35)c24)c([2H])c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-9-25(10-3-1)27-17-18-28-22-36-38(24-30(28)21-27)41-37-16-8-15-34(40(36)37)39-32-14-7-5-12-29(32)23-35-31-13-6-4-11-26(31)19-20-33(35)39/h1-24H/i1D,2D,3D,9D,10D
• InChIKey: LUCQQHZSDUPVMX-MYWHSQMISA-N
• XLogP: 11.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	11.53
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 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran (CID 177071896) is 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3cc4c(cc3c2)oc2cccc(-c3c5ccccc5cc5c3ccc3ccccc35)c24)c([2H])c1[2H].

What is the InChIKey of 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran?

The InChIKey is LUCQQHZSDUPVMX-MYWHSQMISA-N. The full InChI is InChI=1S/C40H24O/c1-2-9-25(10-3-1)27-17-18-28-22-36-38(24-30(28)21-27)41-37-16-8-15-34(40(36)37)39-32-14-7-5-12-29(32)23-35-31-13-6-4-11-26(31)19-20-33(35)39/h1-24H/i1D,2D,3D,9D,10D.

What are the key properties of 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran?

1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran has a molecular weight of 525.66 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 177071896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).