21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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]

C118H72N8S2 — CID 165094257

About 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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]

21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 165094257) has the molecular formula C118H72N8S2 and a molecular weight of 1666.06 g/mol. Its IUPAC name is 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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: 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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: 165094257
• Molecular Formula: C118H72N8S2
• Molecular Weight: 1666.06 g/mol
• Exact Mass: 1664.53
• IUPAC Name: 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)n3)c2)cc1
• InChI: InChI=1S/2C59H36N4S/c1-4-17-37(18-5-1)40-23-16-24-41(33-40)57-61-56(39-21-8-3-9-22-39)62-58(63-57)42-31-32-44-45-36-51-46(35-47(45)55(60-52(44)34-42)38-19-6-2-7-20-38)43-25-10-11-26-48(43)59(51)49-27-12-14-29-53(49)64-54-30-15-13-28-50(54)59;1-4-16-37(17-5-1)38-28-30-41(31-29-38)57-61-56(40-20-8-3-9-21-40)62-58(63-57)42-32-33-44-45-36-51-46(35-47(45)55(60-52(44)34-42)39-18-6-2-7-19-39)43-22-10-11-23-48(43)59(51)49-24-12-14-26-53(49)64-54-27-15-13-25-50(54)59/h2*1-36H
• InChIKey: XFRONYVIWCMTQP-UHFFFAOYSA-N
• XLogP: 29.47
• TPSA: 103.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1666.06
LogP ≤ 5	29.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 165094257) is 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)n3)cc2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)n3)c2)cc1.

What is the InChIKey of 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 XFRONYVIWCMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C59H36N4S/c1-4-17-37(18-5-1)40-23-16-24-41(33-40)57-61-56(39-21-8-3-9-22-39)62-58(63-57)42-31-32-44-45-36-51-46(35-47(45)55(60-52(44)34-42)38-19-6-2-7-20-38)43-25-10-11-26-48(43)59(51)49-27-12-14-29-53(49)64-54-30-15-13-28-50(54)59;1-4-16-37(17-5-1)38-28-30-41(31-29-38)57-61-56(40-20-8-3-9-21-40)62-58(63-57)42-32-33-44-45-36-51-46(35-47(45)55(60-52(44)34-42)39-18-6-2-7-19-39)43-22-10-11-23-48(43)59(51)49-24-12-14-26-53(49)64-54-27-15-13-25-50(54)59/h2*1-36H.

What are the key properties of 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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]?

21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 1666.06 g/mol, XLogP of 29.47, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[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 165094257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).