18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]

C174H107N9S3 — CID 165022447

About 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]

18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] (PubChem CID 165022447) has the molecular formula C174H107N9S3 and a molecular weight of 2420.03 g/mol. Its IUPAC name is 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]
• PubChem CID: 165022447
• Molecular Formula: C174H107N9S3
• Molecular Weight: 2420.03 g/mol
• Exact Mass: 2417.78
• IUPAC Name: 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c(c34)-c3ccccc3C53c4ccccc4Sc4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c45)-c4ccccc4C64c5ccccc5Sc5ccccc54)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c45)-c4ccccc4C64c5ccccc5Sc5ccccc54)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/2C60H37N3S.C54H33N3S/c1-4-17-38(18-5-1)41-23-16-24-42(35-41)51-37-52(63-59(62-51)40-21-8-3-9-22-40)43-31-32-45-53(36-43)61-58(39-19-6-2-7-20-39)46-33-34-50-57(56(45)46)44-25-10-11-26-47(44)60(50)48-27-12-14-29-54(48)64-55-30-15-13-28-49(55)60;1-4-16-38(17-5-1)39-28-30-40(31-29-39)51-37-52(63-59(62-51)42-20-8-3-9-21-42)43-32-33-45-53(36-43)61-58(41-18-6-2-7-19-41)46-34-35-50-57(56(45)46)44-22-10-11-23-47(44)60(50)48-24-12-14-26-54(48)64-55-27-15-13-25-49(55)60;1-4-16-34(17-5-1)45-33-46(57-53(56-45)36-20-8-3-9-21-36)37-28-29-39-47(32-37)55-52(35-18-6-2-7-19-35)40-30-31-44-51(50(39)40)38-22-10-11-23-41(38)54(44)42-24-12-14-26-48(42)58-49-27-15-13-25-43(49)54/h2*1-37H;1-33H
• InChIKey: LJFVULRHMUZBAQ-UHFFFAOYSA-N
• XLogP: 44.36
• TPSA: 116.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.03
LogP ≤ 5	44.36
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 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]?

The IUPAC name of 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] (CID 165022447) is 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene].

What is the SMILES notation for 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]?

The canonical SMILES for 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] is c1ccc(-c2cc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c(c34)-c3ccccc3C53c4ccccc4Sc4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c45)-c4ccccc4C64c5ccccc5Sc5ccccc54)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c45)-c4ccccc4C64c5ccccc5Sc5ccccc54)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]?

The InChIKey is LJFVULRHMUZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H37N3S.C54H33N3S/c1-4-17-38(18-5-1)41-23-16-24-42(35-41)51-37-52(63-59(62-51)40-21-8-3-9-22-40)43-31-32-45-53(36-43)61-58(39-19-6-2-7-20-39)46-33-34-50-57(56(45)46)44-25-10-11-26-47(44)60(50)48-27-12-14-29-54(48)64-55-30-15-13-28-49(55)60;1-4-16-38(17-5-1)39-28-30-40(31-29-39)51-37-52(63-59(62-51)42-20-8-3-9-21-42)43-32-33-45-53(36-43)61-58(41-18-6-2-7-19-41)46-34-35-50-57(56(45)46)44-22-10-11-23-47(44)60(50)48-24-12-14-26-54(48)64-55-27-15-13-25-49(55)60;1-4-16-34(17-5-1)45-33-46(57-53(56-45)36-20-8-3-9-21-36)37-28-29-39-47(32-37)55-52(35-18-6-2-7-19-35)40-30-31-44-51(50(39)40)38-22-10-11-23-41(38)54(44)42-24-12-14-26-48(42)58-49-27-15-13-25-43(49)54/h2*1-37H;1-33H.

What are the key properties of 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]?

18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] has a molecular weight of 2420.03 g/mol, XLogP of 44.36, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2,6-diphenylpyrimidin-4-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene];14-phenyl-18-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] is sourced from PubChem (CID 165022447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).