4-[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]naphthalen-1-yl]benzonitrile

C58H34N4O — CID 164784991

About 4-[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]naphthalen-1-yl]benzonitrile

4-[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]naphthalen-1-yl]benzonitrile (PubChem CID 164784991) has the molecular formula C58H34N4O and a molecular weight of 802.94 g/mol. Its IUPAC name is 4-[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]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[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]naphthalen-1-yl]benzonitrile
• PubChem CID: 164784991
• Molecular Formula: C58H34N4O
• Molecular Weight: 802.94 g/mol
• Exact Mass: 802.27
• IUPAC Name: 4-[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]naphthalen-1-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc4c5ccc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc5c5oc6ccccc6c5c4c3)c3ccccc23)cc1
• InChI: InChI=1S/C58H34N4O/c59-35-36-22-24-37(25-23-36)44-30-31-45(47-19-8-7-18-46(44)47)42-27-29-48-49-28-26-41(33-52(49)55-54(51(48)34-42)50-20-9-10-21-53(50)63-55)40-16-11-17-43(32-40)58-61-56(38-12-3-1-4-13-38)60-57(62-58)39-14-5-2-6-15-39/h1-34H
• InChIKey: YNXFCZVNSKVEEJ-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.94
LogP ≤ 5	15.10
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-[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]naphthalen-1-yl]benzonitrile?

The IUPAC name of 4-[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]naphthalen-1-yl]benzonitrile (CID 164784991) is 4-[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]naphthalen-1-yl]benzonitrile.

What is the SMILES notation for 4-[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]naphthalen-1-yl]benzonitrile?

The canonical SMILES for 4-[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]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c5ccc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc5c5oc6ccccc6c5c4c3)c3ccccc23)cc1.

What is the InChIKey of 4-[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]naphthalen-1-yl]benzonitrile?

The InChIKey is YNXFCZVNSKVEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O/c59-35-36-22-24-37(25-23-36)44-30-31-45(47-19-8-7-18-46(44)47)42-27-29-48-49-28-26-41(33-52(49)55-54(51(48)34-42)50-20-9-10-21-53(50)63-55)40-16-11-17-43(32-40)58-61-56(38-12-3-1-4-13-38)60-57(62-58)39-14-5-2-6-15-39/h1-34H.

What are the key properties of 4-[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]naphthalen-1-yl]benzonitrile?

4-[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]naphthalen-1-yl]benzonitrile has a molecular weight of 802.94 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 164784991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).