21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C59H38N4 — CID 129124319

About 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129124319) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 129124319
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C59H38N4/c1-5-17-42(18-6-1)56-61-57(43-19-7-2-8-20-43)63-58(62-56)44-35-31-40(32-36-44)39-29-33-41(34-30-39)55-51-37-50-47-25-13-15-27-52(47)59(45-21-9-3-10-22-45,46-23-11-4-12-24-46)53(50)38-49(51)48-26-14-16-28-54(48)60-55/h1-38H
• InChIKey: KCTIVWMWSDSYJF-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	14.27
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 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 129124319) is 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4)cc3)n2)cc1.

What is the InChIKey of 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is KCTIVWMWSDSYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-5-17-42(18-6-1)56-61-57(43-19-7-2-8-20-43)63-58(62-56)44-35-31-40(32-36-44)39-29-33-41(34-30-39)55-51-37-50-47-25-13-15-27-52(47)59(45-21-9-3-10-22-45,46-23-11-4-12-24-46)53(50)38-49(51)48-26-14-16-28-54(48)60-55/h1-38H.

What are the key properties of 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 802.98 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129124319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).