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

C54H32N4O — CID 164785014

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

3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile (PubChem CID 164785014) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile
• PubChem CID: 164785014
• Molecular Formula: C54H32N4O
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.26
• IUPAC Name: 3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-c3ccc4c5ccc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc5c5oc6ccccc6c5c4c3)cc2)c1
• InChI: InChI=1S/C54H32N4O/c55-33-34-11-9-16-39(29-34)35-21-23-36(24-22-35)41-25-27-44-45-28-26-42(32-48(45)51-50(47(44)31-41)46-19-7-8-20-49(46)59-51)40-17-10-18-43(30-40)54-57-52(37-12-3-1-4-13-37)56-53(58-54)38-14-5-2-6-15-38/h1-32H
• InChIKey: MNDVHZIGIVSHCX-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 3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile?

The IUPAC name of 3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile (CID 164785014) is 3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile.

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

The canonical SMILES for 3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3ccc4c5ccc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc5c5oc6ccccc6c5c4c3)cc2)c1.

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

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

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

3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]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 3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)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]phenyl]benzonitrile is sourced from PubChem (CID 164785014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).