4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile

C54H30N4O2 — CID 167085225

About 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile

4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile (PubChem CID 167085225) has the molecular formula C54H30N4O2 and a molecular weight of 766.86 g/mol. Its IUPAC name is 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
• PubChem CID: 167085225
• Molecular Formula: C54H30N4O2
• Molecular Weight: 766.86 g/mol
• Exact Mass: 766.24
• IUPAC Name: 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc8oc9ccccc9c8c7)n6)cc5c5oc6ccccc6c5c4c3)c2)cc1
• InChI: InChI=1S/C54H30N4O2/c55-31-32-17-19-33(20-18-32)35-11-8-12-36(27-35)37-21-24-40-41-25-22-38(30-46(41)51-50(45(40)28-37)43-14-5-7-16-48(43)60-51)53-56-52(34-9-2-1-3-10-34)57-54(58-53)39-23-26-49-44(29-39)42-13-4-6-15-47(42)59-49/h1-30H
• InChIKey: UZWSUUDUYWSZAW-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 88.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile (CID 167085225) is 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc8oc9ccccc9c8c7)n6)cc5c5oc6ccccc6c5c4c3)c2)cc1.

What is the InChIKey of 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile?

The InChIKey is UZWSUUDUYWSZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O2/c55-31-32-17-19-33(20-18-32)35-11-8-12-36(27-35)37-21-24-40-41-25-22-38(30-46(41)51-50(45(40)28-37)43-14-5-7-16-48(43)60-51)53-56-52(34-9-2-1-3-10-34)57-54(58-53)39-23-26-49-44(29-39)42-13-4-6-15-47(42)59-49/h1-30H.

What are the key properties of 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile?

4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile has a molecular weight of 766.86 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile is sourced from PubChem (CID 167085225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).