8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran

C40H24O — CID 177071619

About 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran

8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 177071619) has the molecular formula C40H24O and a molecular weight of 531.70 g/mol. Its IUPAC name is 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
• PubChem CID: 177071619
• Molecular Formula: C40H24O
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.25
• IUPAC Name: 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cccc4oc5cc6cc(-c7ccccc7)ccc6cc5c34)c2c1[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/i4D,5D,6D,7D,11D,12D,13D,14D,19D,20D,23D
• InChIKey: LUCQQHZSDUPVMX-OUISPTROSA-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	531.70
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 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?

The IUPAC name of 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran (CID 177071619) is 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cccc4oc5cc6cc(-c7ccccc7)ccc6cc5c34)c2c1[2H].

What is the InChIKey of 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?

The InChIKey is LUCQQHZSDUPVMX-OUISPTROSA-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/i4D,5D,6D,7D,11D,12D,13D,14D,19D,20D,23D.

What are the key properties of 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?

8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran has a molecular weight of 531.70 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 8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 177071619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).