21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

C59H36N4O — CID 147719611

About 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (PubChem CID 147719611) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• PubChem CID: 147719611
• Molecular Formula: C59H36N4O
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.29
• IUPAC Name: 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Oc6ccccc65)c4)c3)n2)cc1
• InChI: InChI=1S/C59H36N4O/c1-3-17-37(18-4-1)56-61-57(38-19-5-2-6-20-38)63-58(62-56)42-24-16-22-40(34-42)39-21-15-23-41(33-39)55-47-35-46-43-25-7-9-27-48(43)59(51(46)36-45(47)44-26-8-12-30-52(44)60-55)49-28-10-13-31-53(49)64-54-32-14-11-29-50(54)59/h1-36H
• InChIKey: GWHNISMHXLHIAO-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	14.38
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 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The IUPAC name of 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (CID 147719611) is 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

What is the SMILES notation for 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The canonical SMILES for 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C75c6ccccc6Oc6ccccc65)c4)c3)n2)cc1.

What is the InChIKey of 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The InChIKey is GWHNISMHXLHIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/c1-3-17-37(18-4-1)56-61-57(38-19-5-2-6-20-38)63-58(62-56)42-24-16-22-40(34-42)39-21-15-23-41(33-39)55-47-35-46-43-25-7-9-27-48(43)59(51(46)36-45(47)44-26-8-12-30-52(44)60-55)49-28-10-13-31-53(49)64-54-32-14-11-29-50(54)59/h1-36H.

What are the key properties of 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] has a molecular weight of 816.96 g/mol, XLogP of 14.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 147719611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).