9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

C67H37N5OS2 — CID 137421578

About 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (PubChem CID 137421578) has the molecular formula C67H37N5OS2 and a molecular weight of 992.20 g/mol. Its IUPAC name is 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
• PubChem CID: 137421578
• Molecular Formula: C67H37N5OS2
• Molecular Weight: 992.20 g/mol
• Exact Mass: 991.24
• IUPAC Name: 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
• SMILES: c1ccc(-c2nc3ccc(-c4nc(-n5c6ccccc6c6c7sc8ccccc8c7c7cc(-c8c9ccccc9cc9c8oc8ccccc89)ccc7c65)c5sc6ccccc6c5n4)cc3n2-c2ccccc2)cc1
• InChI: InChI=1S/C67H37N5OS2/c1-3-17-38(18-4-1)66-68-51-34-32-41(37-53(51)71(66)42-20-5-2-6-21-42)65-69-60-48-26-12-16-30-56(48)75-64(60)67(70-65)72-52-27-13-9-24-46(52)59-61(72)45-33-31-40(36-49(45)58-47-25-11-15-29-55(47)74-63(58)59)57-43-22-8-7-19-39(43)35-50-44-23-10-14-28-54(44)73-62(50)57/h1-37H
• InChIKey: URXBIERNPNTDHS-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 61.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.20
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The IUPAC name of 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (CID 137421578) is 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.

What is the SMILES notation for 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The canonical SMILES for 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is c1ccc(-c2nc3ccc(-c4nc(-n5c6ccccc6c6c7sc8ccccc8c7c7cc(-c8c9ccccc9cc9c8oc8ccccc89)ccc7c65)c5sc6ccccc6c5n4)cc3n2-c2ccccc2)cc1.

What is the InChIKey of 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

The InChIKey is URXBIERNPNTDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H37N5OS2/c1-3-17-38(18-4-1)66-68-51-34-32-41(37-53(51)71(66)42-20-5-2-6-21-42)65-69-60-48-26-12-16-30-56(48)75-64(60)67(70-65)72-52-27-13-9-24-46(52)59-61(72)45-33-31-40(36-49(45)58-47-25-11-15-29-55(47)74-63(58)59)57-43-22-8-7-19-39(43)35-50-44-23-10-14-28-54(44)73-62(50)57/h1-37H.

What are the key properties of 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?

9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene has a molecular weight of 992.20 g/mol, XLogP of 18.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2,3-diphenylbenzimidazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 137421578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).