16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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]

C172H105N9S3 — CID 164986745

About 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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]

16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 164986745) has the molecular formula C172H105N9S3 and a molecular weight of 2394.00 g/mol. Its IUPAC name is 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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: 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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: 164986745
• Molecular Formula: C172H105N9S3
• Molecular Weight: 2394.00 g/mol
• Exact Mass: 2391.77
• IUPAC Name: 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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(-c2cc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4Sc4ccccc43)c3ccccc3-6)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc5nc(-c6ccccc6)c6cc7c(cc6c5c4)C4(c5ccccc5Sc5ccccc54)c4ccccc4-7)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C60H37N3S.C58H35N3S.C54H33N3S/c1-4-16-38(17-5-1)39-28-30-40(31-29-39)54-37-55(63-59(62-54)42-20-8-3-9-21-42)43-32-33-53-47(34-43)45-36-52-46(35-48(45)58(61-53)41-18-6-2-7-19-41)44-22-10-11-23-49(44)60(52)50-24-12-14-26-56(50)64-57-27-15-13-25-51(57)60;1-4-16-36(17-5-1)55-45-34-44-41-22-10-11-23-46(41)58(47-24-12-14-26-53(47)62-54-27-15-13-25-48(54)58)49(44)35-43(45)42-30-28-39(32-51(42)60-55)40-29-31-50-52(33-40)61-57(38-20-8-3-9-21-38)56(59-50)37-18-6-2-7-19-37;1-4-16-34(17-5-1)48-33-49(57-53(56-48)36-20-8-3-9-21-36)37-28-29-47-41(30-37)39-32-46-40(31-42(39)52(55-47)35-18-6-2-7-19-35)38-22-10-11-23-43(38)54(46)44-24-12-14-26-50(44)58-51-27-15-13-25-45(51)54/h1-37H;1-35H;1-33H
• InChIKey: GGSAEZYKAMRTQJ-UHFFFAOYSA-N
• XLogP: 43.84
• TPSA: 116.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2394.00
LogP ≤ 5	43.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 164986745) is 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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(-c2cc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4Sc4ccccc43)c3ccccc3-6)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc5nc(-c6ccccc6)c6cc7c(cc6c5c4)C4(c5ccccc5Sc5ccccc54)c4ccccc4-7)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3nc2-c2ccccc2)cc1.

What is the InChIKey of 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 GGSAEZYKAMRTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3S.C58H35N3S.C54H33N3S/c1-4-16-38(17-5-1)39-28-30-40(31-29-39)54-37-55(63-59(62-54)42-20-8-3-9-21-42)43-32-33-53-47(34-43)45-36-52-46(35-48(45)58(61-53)41-18-6-2-7-19-41)44-22-10-11-23-49(44)60(52)50-24-12-14-26-56(50)64-57-27-15-13-25-51(57)60;1-4-16-36(17-5-1)55-45-34-44-41-22-10-11-23-46(41)58(47-24-12-14-26-53(47)62-54-27-15-13-25-48(54)58)49(44)35-43(45)42-30-28-39(32-51(42)60-55)40-29-31-50-52(33-40)61-57(38-20-8-3-9-21-38)56(59-50)37-18-6-2-7-19-37;1-4-16-34(17-5-1)48-33-49(57-53(56-48)36-20-8-3-9-21-36)37-28-29-47-41(30-37)39-32-46-40(31-42(39)52(55-47)35-18-6-2-7-19-35)38-22-10-11-23-43(38)54(46)44-24-12-14-26-50(44)58-51-27-15-13-25-45(51)54/h1-37H;1-35H;1-33H.

What are the key properties of 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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]?

16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 2394.00 g/mol, XLogP of 43.84, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,6-diphenylpyrimidin-4-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];17-(2,3-diphenylquinoxalin-6-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];21-phenyl-16-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-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 164986745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).