18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C41H26N4 — CID 164757161

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 164757161) has the molecular formula C41H26N4 and a molecular weight of 574.69 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 164757161
• Molecular Formula: C41H26N4
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.22
• IUPAC Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c(-c3ccccc3)c3c5ccccc5c5ccccc5n43)n2)cc1
• InChI: InChI=1S/C41H26N4/c1-4-14-27(15-5-1)37-34-26-30(41-43-39(28-16-6-2-7-17-28)42-40(44-41)29-18-8-3-9-19-29)24-25-36(34)45-35-23-13-12-21-32(35)31-20-10-11-22-33(31)38(37)45/h1-26H
• InChIKey: GTNQZVKIVIASNR-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 164757161) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c(-c3ccccc3)c3c5ccccc5c5ccccc5n43)n2)cc1.

What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is GTNQZVKIVIASNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4/c1-4-14-27(15-5-1)37-34-26-30(41-43-39(28-16-6-2-7-17-28)42-40(44-41)29-18-8-3-9-19-29)24-25-36(34)45-35-23-13-12-21-32(35)31-20-10-11-22-33(31)38(37)45/h1-26H.

What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 574.69 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 164757161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).