3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine

C144H79N9OS6 — CID 159631730

About 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine

3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine (PubChem CID 159631730) has the molecular formula C144H79N9OS6 and a molecular weight of 2143.68 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine
• PubChem CID: 159631730
• Molecular Formula: C144H79N9OS6
• Molecular Weight: 2143.68 g/mol
• Exact Mass: 2141.47
• IUPAC Name: 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine
• SMILES: c1ccc(-c2cccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6ccc7ccccc7c6sc5c43)c2)cc1.c1ccc(-c2nc3c(nc2-c2cccc(-n4c5ccccc5c5c6ccccc6c6c7ccc8ccccc8c7sc6c54)c2)oc2ccccc23)cc1.c1ccc2c(c1)ccc1c2sc2c1c1ccccc1c1c3ccccc3n(-c3nc4c(nc3-c3cccc5c3sc3ccccc35)sc3ccccc34)c21
• InChI: InChI=1S/C48H27N3OS.C48H25N3S3.C48H27N3S2/c1-2-14-29(15-3-1)42-43(50-48-44(49-42)36-22-9-11-24-39(36)52-48)30-16-12-17-31(27-30)51-38-23-10-8-21-35(38)40-33-19-6-7-20-34(33)41-37-26-25-28-13-4-5-18-32(28)46(37)53-47(41)45(40)51;1-2-13-27-26(12-1)24-25-34-40-30-16-4-3-15-29(30)39-32-17-5-8-21-36(32)51(43(39)46(40)54-44(27)34)47-41(50-48-42(49-47)33-18-7-10-23-38(33)53-48)35-20-11-19-31-28-14-6-9-22-37(28)52-45(31)35;1-2-13-28(14-3-1)30-16-12-17-31(27-30)42-47(49-43-36-22-9-11-24-39(36)52-48(43)50-42)51-38-23-10-8-21-35(38)40-33-19-6-7-20-34(33)41-37-26-25-29-15-4-5-18-32(29)45(37)53-46(41)44(40)51/h1-27H;1-25H;1-27H
• InChIKey: MPFFBNZZKMJAQL-UHFFFAOYSA-N
• XLogP: 42.08
• TPSA: 105.27 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.68
LogP ≤ 5	42.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine?

The IUPAC name of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine (CID 159631730) is 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine.

What is the SMILES notation for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine?

The canonical SMILES for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine is c1ccc(-c2cccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6ccc7ccccc7c6sc5c43)c2)cc1.c1ccc(-c2nc3c(nc2-c2cccc(-n4c5ccccc5c5c6ccccc6c6c7ccc8ccccc8c7sc6c54)c2)oc2ccccc23)cc1.c1ccc2c(c1)ccc1c2sc2c1c1ccccc1c1c3ccccc3n(-c3nc4c(nc3-c3cccc5c3sc3ccccc35)sc3ccccc34)c21.

What is the InChIKey of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine?

The InChIKey is MPFFBNZZKMJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS.C48H25N3S3.C48H27N3S2/c1-2-14-29(15-3-1)42-43(50-48-44(49-42)36-22-9-11-24-39(36)52-48)30-16-12-17-31(27-30)51-38-23-10-8-21-35(38)40-33-19-6-7-20-34(33)41-37-26-25-28-13-4-5-18-32(28)46(37)53-47(41)45(40)51;1-2-13-27-26(12-1)24-25-34-40-30-16-4-3-15-29(30)39-32-17-5-8-21-36(32)51(43(39)46(40)54-44(27)34)47-41(50-48-42(49-47)33-18-7-10-23-38(33)53-48)35-20-11-19-31-28-14-6-9-22-37(28)52-45(31)35;1-2-13-28(14-3-1)30-16-12-17-31(27-30)42-47(49-43-36-22-9-11-24-39(36)52-48(43)50-42)51-38-23-10-8-21-35(38)40-33-19-6-7-20-34(33)41-37-26-25-29-15-4-5-18-32(29)45(37)53-46(41)44(40)51/h1-27H;1-25H;1-27H.

What are the key properties of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine?

3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 2143.68 g/mol, XLogP of 42.08, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-3-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 159631730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).