16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]

C59H34N4OS — CID 164737458

About 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]

16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] (PubChem CID 164737458) has the molecular formula C59H34N4OS and a molecular weight of 847.01 g/mol. Its IUPAC name is 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene].

Molecular Properties

• Compound Name: 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
• PubChem CID: 164737458
• Molecular Formula: C59H34N4OS
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.25
• IUPAC Name: 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
• SMILES: c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4Sc4ccccc43)c3ccccc3-6)nc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C59H34N4OS/c1-3-16-35(17-4-1)54-45-33-43-38-20-7-9-24-46(38)59(47-25-10-13-28-52(47)65-53-29-14-11-26-48(53)59)49(43)34-42(45)44-32-37(30-31-50(44)60-54)57-61-56(36-18-5-2-6-19-36)62-58(63-57)41-23-15-22-40-39-21-8-12-27-51(39)64-55(40)41/h1-34H
• InChIKey: QRTUHKSUXIYTSI-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 64.70 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	14.97
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 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]?

The IUPAC name of 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] (CID 164737458) is 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene].

What is the SMILES notation for 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]?

The canonical SMILES for 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] is c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4Sc4ccccc43)c3ccccc3-6)nc(-c3cccc4c3oc3ccccc34)n2)cc1.

What is the InChIKey of 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]?

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

What are the key properties of 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]?

16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] has a molecular weight of 847.01 g/mol, XLogP of 14.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] is sourced from PubChem (CID 164737458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).