4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile

C₅₆H₃₀N₄O₂ — CID 135215074

About 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile

4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile (PubChem CID 135215074) has the molecular formula C₅₆H₃₀N₄O₂ and a molecular weight of 790.88 g/mol. Its IUPAC name is 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile
• PubChem CID: 135215074
• Molecular Formula: C₅₆H₃₀N₄O₂
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.24
• IUPAC Name: 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2c3ccccc3c(-c3cc4c(cc3-c3c5ccccc5c(-c5ccc(C#N)cc5)c5ccccc35)Oc3nc5ccccc5nc3O4)c3ccccc23)cc1
• InChI: InChI=1S/C56H30N4O2/c57-31-33-21-25-35(26-22-33)51-37-11-1-5-15-41(37)53(42-16-6-2-12-38(42)51)45-29-49-50(62-56-55(61-49)59-47-19-9-10-20-48(47)60-56)30-46(45)54-43-17-7-3-13-39(43)52(40-14-4-8-18-44(40)54)36-27-23-34(32-58)24-28-36/h1-30H
• InChIKey: SFBSTZWBMXELJH-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 91.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile?

The IUPAC name of 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile (CID 135215074) is 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile.

What is the SMILES notation for 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile?

The canonical SMILES for 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3cc4c(cc3-c3c5ccccc5c(-c5ccc(C#N)cc5)c5ccccc35)Oc3nc5ccccc5nc3O4)c3ccccc23)cc1.

What is the InChIKey of 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile?

The InChIKey is SFBSTZWBMXELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4O2/c57-31-33-21-25-35(26-22-33)51-37-11-1-5-15-41(37)53(42-16-6-2-12-38(42)51)45-29-49-50(62-56-55(61-49)59-47-19-9-10-20-48(47)60-56)30-46(45)54-43-17-7-3-13-39(43)52(40-14-4-8-18-44(40)54)36-27-23-34(32-58)24-28-36/h1-30H.

What are the key properties of 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile?

4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile has a molecular weight of 790.88 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile is sourced from PubChem (CID 135215074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135215074 — identifiers, structure, computed properties (public domain)

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