14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]

C174H105N11S3 — CID 164976164

About 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]

14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] (PubChem CID 164976164) has the molecular formula C174H105N11S3 and a molecular weight of 2446.03 g/mol. Its IUPAC name is 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
• PubChem CID: 164976164
• Molecular Formula: C174H105N11S3
• Molecular Weight: 2446.03 g/mol
• Exact Mass: 2443.77
• IUPAC Name: 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccccc7c7c8c(ccc67)C6(c7ccccc7Sc7ccccc76)c6ccccc6-8)c5)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6Sc6ccccc65)c5ccccc5-7)c4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6Sc6ccccc65)c5ccccc5-7)c4)c3)n2)cc1
• InChI: InChI=1S/2C59H36N4S.C56H33N3S/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(36-42)39-21-15-23-41(35-39)55-45-33-34-49-54(53(45)44-26-8-12-30-50(44)60-55)43-25-7-9-27-46(43)59(49)47-28-10-13-31-51(47)64-52-32-14-11-29-48(52)59;1-3-16-38(17-4-1)56-61-57(39-18-5-2-6-19-39)63-58(62-56)40-32-30-37(31-33-40)41-20-15-21-42(36-41)55-45-34-35-49-54(53(45)44-23-8-12-27-50(44)60-55)43-22-7-9-24-46(43)59(49)47-25-10-13-28-51(47)64-52-29-14-11-26-48(52)59;1-2-13-34(14-3-1)46-31-27-35-25-26-36-28-32-47(58-55(36)54(35)57-46)37-15-12-16-38(33-37)53-41-29-30-45-52(51(41)40-18-5-9-22-48(40)59-53)39-17-4-6-19-42(39)56(45)43-20-7-10-23-49(43)60-50-24-11-8-21-44(50)56/h2*1-36H;1-33H
• InChIKey: DURZVQGKMCJHPD-UHFFFAOYSA-N
• XLogP: 43.78
• TPSA: 141.79 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.03
LogP ≤ 5	43.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The IUPAC name of 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] (CID 164976164) is 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene].

What is the SMILES notation for 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The canonical SMILES for 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccccc7c7c8c(ccc67)C6(c7ccccc7Sc7ccccc76)c6ccccc6-8)c5)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6Sc6ccccc65)c5ccccc5-7)c4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6Sc6ccccc65)c5ccccc5-7)c4)c3)n2)cc1.

What is the InChIKey of 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The InChIKey is DURZVQGKMCJHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C59H36N4S.C56H33N3S/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(36-42)39-21-15-23-41(35-39)55-45-33-34-49-54(53(45)44-26-8-12-30-50(44)60-55)43-25-7-9-27-46(43)59(49)47-28-10-13-31-51(47)64-52-32-14-11-29-48(52)59;1-3-16-38(17-4-1)56-61-57(39-18-5-2-6-19-39)63-58(62-56)40-32-30-37(31-33-40)41-20-15-21-42(36-41)55-45-34-35-49-54(53(45)44-23-8-12-27-50(44)60-55)43-22-7-9-24-46(43)59(49)47-25-10-13-28-51(47)64-52-29-14-11-26-48(52)59;1-2-13-34(14-3-1)46-31-27-35-25-26-36-28-32-47(58-55(36)54(35)57-46)37-15-12-16-38(33-37)53-41-29-30-45-52(51(41)40-18-5-9-22-48(40)59-53)39-17-4-6-19-42(39)56(45)43-20-7-10-23-49(43)60-50-24-11-8-21-44(50)56/h2*1-36H;1-33H.

What are the key properties of 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] has a molecular weight of 2446.03 g/mol, XLogP of 43.78, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] is sourced from PubChem (CID 164976164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).