24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C182H102N12S8 — CID 158414692

About 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 158414692) has the molecular formula C182H102N12S8 and a molecular weight of 2718.47 g/mol. Its IUPAC name is 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 158414692
• Molecular Formula: C182H102N12S8
• Molecular Weight: 2718.47 g/mol
• Exact Mass: 2715.64
• IUPAC Name: 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-n4c5cc(-c6cc7ccccc7c7ccccc67)ccc5c5c6ccccc6c6sc7ccccc7c6c54)c4sc5ccccc5c4n3)cc2)c([2H])c1[2H].c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)c4sc5ccccc5c4n3)c2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)c3sc4ccccc4c3n2)cc1.c1ccc2c(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)c4sc5ccccc5c4n3)cccc2c1
• InChI: InChI=1S/C58H33N3S2.C44H25N3S2.C42H23N3S2.C38H21N3S2/c1-2-14-34(15-3-1)35-26-28-36(29-27-35)57-59-53-46-23-11-13-25-50(46)63-56(53)58(60-57)61-48-33-38(47-32-37-16-4-5-17-39(37)40-18-6-7-19-41(40)47)30-31-44(48)51-42-20-8-9-21-43(42)55-52(54(51)61)45-22-10-12-24-49(45)62-55;1-2-13-26(14-3-1)27-15-12-16-28(25-27)43-45-39-33-21-8-11-24-36(33)49-42(39)44(46-43)47-34-22-9-6-19-31(34)37-29-17-4-5-18-30(29)41-38(40(37)47)32-20-7-10-23-35(32)48-41;1-2-14-25-24(12-1)13-11-20-28(25)41-43-37-31-19-7-10-23-34(31)47-40(37)42(44-41)45-32-21-8-5-17-29(32)35-26-15-3-4-16-27(26)39-36(38(35)45)30-18-6-9-22-33(30)46-39;1-2-12-22(13-3-1)37-39-33-27-18-8-11-21-30(27)43-36(33)38(40-37)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)35-32(34(31)41)26-17-7-10-20-29(26)42-35/h1-33H;1-25H;1-23H;1-21H/i1D,2D,3D,14D,15D
• InChIKey: GZSYIWWKIIGBME-ANJDZLOGSA-N
• XLogP: 52.98
• TPSA: 122.84 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2718.47
LogP ≤ 5	52.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 158414692) is 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-n4c5cc(-c6cc7ccccc7c7ccccc67)ccc5c5c6ccccc6c6sc7ccccc7c6c54)c4sc5ccccc5c4n3)cc2)c([2H])c1[2H].c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)c4sc5ccccc5c4n3)c2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)c3sc4ccccc4c3n2)cc1.c1ccc2c(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)c4sc5ccccc5c4n3)cccc2c1.

What is the InChIKey of 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The InChIKey is GZSYIWWKIIGBME-ANJDZLOGSA-N. The full InChI is InChI=1S/C58H33N3S2.C44H25N3S2.C42H23N3S2.C38H21N3S2/c1-2-14-34(15-3-1)35-26-28-36(29-27-35)57-59-53-46-23-11-13-25-50(46)63-56(53)58(60-57)61-48-33-38(47-32-37-16-4-5-17-39(37)40-18-6-7-19-41(40)47)30-31-44(48)51-42-20-8-9-21-43(42)55-52(54(51)61)45-22-10-12-24-49(45)62-55;1-2-13-26(14-3-1)27-15-12-16-28(25-27)43-45-39-33-21-8-11-24-36(33)49-42(39)44(46-43)47-34-22-9-6-19-31(34)37-29-17-4-5-18-30(29)41-38(40(37)47)32-20-7-10-23-35(32)48-41;1-2-14-25-24(12-1)13-11-20-28(25)41-43-37-31-19-7-10-23-34(31)47-40(37)42(44-41)45-32-21-8-5-17-29(32)35-26-15-3-4-16-27(26)39-36(38(35)45)30-18-6-9-22-33(30)46-39;1-2-12-22(13-3-1)37-39-33-27-18-8-11-21-30(27)43-36(33)38(40-37)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)35-32(34(31)41)26-17-7-10-20-29(26)42-35/h1-33H;1-25H;1-23H;1-21H/i1D,2D,3D,14D,15D;;;.

What are the key properties of 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 2718.47 g/mol, XLogP of 52.98, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-yl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 158414692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).