4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile

C54H32N4O — CID 164784995

About 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile

4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile (PubChem CID 164784995) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile
• PubChem CID: 164784995
• Molecular Formula: C54H32N4O
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.26
• IUPAC Name: 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4ccc(-c5cccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c5)cc4c4oc5ccccc5c4c3c2)cc1
• InChI: InChI=1S/C54H32N4O/c55-33-34-18-20-35(21-19-34)42-26-28-44-45-29-27-43(32-48(45)51-50(47(44)31-42)46-16-7-8-17-49(46)59-51)41-15-9-14-40(30-41)36-22-24-39(25-23-36)54-57-52(37-10-3-1-4-11-37)56-53(58-54)38-12-5-2-6-13-38/h1-32H
• InChIKey: NUILIPMBBZUICB-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile?

The IUPAC name of 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile (CID 164784995) is 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile.

What is the SMILES notation for 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile?

The canonical SMILES for 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile is N#Cc1ccc(-c2ccc3c4ccc(-c5cccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c5)cc4c4oc5ccccc5c4c3c2)cc1.

What is the InChIKey of 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile?

The InChIKey is NUILIPMBBZUICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O/c55-33-34-18-20-35(21-19-34)42-26-28-44-45-29-27-43(32-48(45)51-50(47(44)31-42)46-16-7-8-17-49(46)59-51)41-15-9-14-40(30-41)36-22-24-39(25-23-36)54-57-52(37-10-3-1-4-11-37)56-53(58-54)38-12-5-2-6-13-38/h1-32H.

What are the key properties of 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile?

4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile has a molecular weight of 752.88 g/mol, XLogP of 13.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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]benzonitrile is sourced from PubChem (CID 164784995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).