21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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]

C59H34N4OS — CID 164737353

About 21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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 164737353) has the molecular formula C59H34N4OS and a molecular weight of 847.01 g/mol. Its IUPAC name is 21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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: 164737353
• Molecular Formula: C59H34N4OS
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.25
• IUPAC Name: 21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C59H34N4OS/c1-2-15-36(16-3-1)56-61-57(63-58(62-56)42-21-14-20-41-40-19-6-13-28-53(40)65-55(41)42)37-31-29-35(30-32-37)54-45-33-44-38-17-4-7-22-46(38)59(49(44)34-43(45)39-18-5-10-25-50(39)60-54)47-23-8-11-26-51(47)64-52-27-12-9-24-48(52)59/h1-34H
• InChIKey: VNPKJDZVQIGJLH-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 60.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.01
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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 164737353) is 21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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 VNPKJDZVQIGJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4OS/c1-2-15-36(16-3-1)56-61-57(63-58(62-56)42-21-14-20-41-40-19-6-13-28-53(40)65-55(41)42)37-31-29-35(30-32-37)54-45-33-44-38-17-4-7-22-46(38)59(49(44)34-43(45)39-18-5-10-25-50(39)60-54)47-23-8-11-26-51(47)64-52-27-12-9-24-48(52)59/h1-34H.

What are the key properties of 21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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 847.01 g/mol, XLogP of 15.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)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 164737353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).