14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]

C163H96N10S4 — CID 164995638

About 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] (PubChem CID 164995638) has the molecular formula C163H96N10S4 and a molecular weight of 2322.90 g/mol. Its IUPAC name is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene].

Molecular Properties

• Compound Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
• PubChem CID: 164995638
• Molecular Formula: C163H96N10S4
• Molecular Weight: 2322.90 g/mol
• Exact Mass: 2320.67
• IUPAC Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7cc8c(cc67)C6(c7ccccc7Sc7ccccc76)c6ccccc6-8)cc5)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)n2)cc1
• InChI: InChI=1S/C56H33N3S.C54H31N3S2.C53H32N4S/c1-2-12-34(13-3-1)48-30-28-37-26-27-38-29-31-49(58-55(38)54(37)57-48)35-22-24-36(25-23-35)53-43-33-47-42(32-41(43)40-15-5-9-19-50(40)59-53)39-14-4-6-16-44(39)56(47)45-17-7-10-20-51(45)60-52-21-11-8-18-46(52)56;1-2-14-34(15-3-1)53-56-50(52-51(57-53)37-18-6-11-23-46(37)59-52)33-28-26-32(27-29-33)49-40-31-44-39(30-38(40)36-17-5-10-22-45(36)55-49)35-16-4-7-19-41(35)54(44)42-20-8-12-24-47(42)58-48-25-13-9-21-43(48)54;1-3-15-34(16-4-1)50-55-51(35-17-5-2-6-18-35)57-52(56-50)36-29-27-33(28-30-36)49-41-32-45-40(31-39(41)38-20-8-12-24-46(38)54-49)37-19-7-9-21-42(37)53(45)43-22-10-13-25-47(43)58-48-26-14-11-23-44(48)53/h1-33H;1-31H;1-32H
• InChIKey: HNCXUWHDZHCOGF-UHFFFAOYSA-N
• XLogP: 41.76
• TPSA: 128.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2322.90
LogP ≤ 5	41.76
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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] (CID 164995638) is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene].

What is the SMILES notation for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The canonical SMILES for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6nc7ccccc7c7cc8c(cc67)C6(c7ccccc7Sc7ccccc76)c6ccccc6-8)cc5)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)n2)cc1.

What is the InChIKey of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The InChIKey is HNCXUWHDZHCOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3S.C54H31N3S2.C53H32N4S/c1-2-12-34(13-3-1)48-30-28-37-26-27-38-29-31-49(58-55(38)54(37)57-48)35-22-24-36(25-23-35)53-43-33-47-42(32-41(43)40-15-5-9-19-50(40)59-53)39-14-4-6-16-44(39)56(47)45-17-7-10-20-51(45)60-52-21-11-8-18-46(52)56;1-2-14-34(15-3-1)53-56-50(52-51(57-53)37-18-6-11-23-46(37)59-52)33-28-26-32(27-29-33)49-40-31-44-39(30-38(40)36-17-5-10-22-45(36)55-49)35-16-4-7-19-41(35)54(44)42-20-8-12-24-47(42)58-48-25-13-9-21-43(48)54;1-3-15-34(16-4-1)50-55-51(35-17-5-2-6-18-35)57-52(56-50)36-29-27-33(28-30-36)49-41-32-45-40(31-39(41)38-20-8-12-24-46(38)54-49)37-19-7-9-21-42(37)53(45)43-22-10-13-25-47(43)58-48-26-14-11-23-44(48)53/h1-33H;1-31H;1-32H.

What are the key properties of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] has a molecular weight of 2322.90 g/mol, XLogP of 41.76, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];14-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] is sourced from PubChem (CID 164995638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).