6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine

C62H30N12O2S2 — CID 142292568

About 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine

6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142292568) has the molecular formula C62H30N12O2S2 and a molecular weight of 1039.14 g/mol. Its IUPAC name is 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 142292568
• Molecular Formula: C62H30N12O2S2
• Molecular Weight: 1039.14 g/mol
• Exact Mass: 1038.21
• IUPAC Name: 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1cc(-c2cnc3sc4ccc(-n5c6cc(-c7cc8c(cn7)oc7ccc(-c9cncc%10c9sc9ccc(-n%11c%12ccccc%12c%12cncnc%12%11)cc9%10)cc78)ncc6c6nccnc65)cc4c3c2)c2oc3cncnc3c2c1
• InChI: InChI=1S/C62H30N12O2S2/c1-2-7-49-36(4-1)45-25-64-30-72-60(45)73(49)33-9-12-54-41(19-33)44-24-63-23-43(59(44)77-54)31-8-11-51-38(16-31)39-20-47(69-28-52(39)75-51)48-21-50-46(26-68-48)57-61(67-15-14-66-57)74(50)34-10-13-55-40(18-34)42-17-32(22-70-62(42)78-55)35-5-3-6-37-56-53(76-58(35)37)27-65-29-71-56/h1-30H
• InChIKey: PCUNDLOTUHZKGP-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 165.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.14
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 142292568) is 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2cnc3sc4ccc(-n5c6cc(-c7cc8c(cn7)oc7ccc(-c9cncc%10c9sc9ccc(-n%11c%12ccccc%12c%12cncnc%12%11)cc9%10)cc78)ncc6c6nccnc65)cc4c3c2)c2oc3cncnc3c2c1.

What is the InChIKey of 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is PCUNDLOTUHZKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H30N12O2S2/c1-2-7-49-36(4-1)45-25-64-30-72-60(45)73(49)33-9-12-54-41(19-33)44-24-63-23-43(59(44)77-54)31-8-11-51-38(16-31)39-20-47(69-28-52(39)75-51)48-21-50-46(26-68-48)57-61(67-15-14-66-57)74(50)34-10-13-55-40(18-34)42-17-32(22-70-62(42)78-55)35-5-3-6-37-56-53(76-58(35)37)27-65-29-71-56/h1-30H.

What are the key properties of 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine?

6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1039.14 g/mol, XLogP of 15.37, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[11-[6-(8-pyrimido[4,5-b]indol-9-yl-[1]benzothiolo[3,2-c]pyridin-4-yl)-[1]benzofuro[2,3-c]pyridin-3-yl]-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl]-[1]benzothiolo[2,3-b]pyridin-3-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142292568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).