3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

C139H97BN18O2S2 — CID 157079056

About 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (PubChem CID 157079056) has the molecular formula C139H97BN18O2S2 and a molecular weight of 2126.37 g/mol. Its IUPAC name is 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.

Molecular Properties

• Compound Name: 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
• PubChem CID: 157079056
• Molecular Formula: C139H97BN18O2S2
• Molecular Weight: 2126.37 g/mol
• Exact Mass: 2124.76
• IUPAC Name: 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
• SMILES: Cc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C.c1cc(-c2cnc3oc4ccc(-n5c6ccccc6c6cccnc65)cc4c3c2)c2sc3cncnc3c2c1.c1ccc2c(c1)c1cnccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cnccc43)cc2)cc1.c1cnc2c(c1)sc1c(-c3cnc4c(c3)c3ncccc3n4-c3ccc4oc5ccncc5c4c3)ccnc12
• InChI: InChI=1S/C42H42BN3.C34H22N4.C32H17N5OS.C31H16N6OS/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36;1-3-7-31-27(5-1)29-21-35-19-17-33(29)37(31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)38-32-8-4-2-6-28(32)30-22-36-20-18-34(30)38;1-2-9-26-21(5-1)22-8-4-12-34-31(22)37(26)19-10-11-27-24(14-19)25-13-18(15-35-32(25)38-27)20-6-3-7-23-29-28(39-30(20)23)16-33-17-36-29;1-3-23-27(33-9-1)21-13-17(19-7-12-35-29-28-26(39-30(19)29)4-2-10-34-28)15-36-31(21)37(23)18-5-6-24-20(14-18)22-16-32-11-8-25(22)38-24/h10-24H,1-9H3;1-22H;1-17H;1-16H
• InChIKey: ADHSTVRCNCUOAZ-UHFFFAOYSA-N
• XLogP: 32.49
• TPSA: 226.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.37
LogP ≤ 5	32.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?

The IUPAC name of 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (CID 157079056) is 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.

What is the SMILES notation for 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?

The canonical SMILES for 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is Cc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C.c1cc(-c2cnc3oc4ccc(-n5c6ccccc6c6cccnc65)cc4c3c2)c2sc3cncnc3c2c1.c1ccc2c(c1)c1cnccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cnccc43)cc2)cc1.c1cnc2c(c1)sc1c(-c3cnc4c(c3)c3ncccc3n4-c3ccc4oc5ccncc5c4c3)ccnc12.

What is the InChIKey of 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?

The InChIKey is ADHSTVRCNCUOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42BN3.C34H22N4.C32H17N5OS.C31H16N6OS/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36;1-3-7-31-27(5-1)29-21-35-19-17-33(29)37(31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)38-32-8-4-2-6-28(32)30-22-36-20-18-34(30)38;1-2-9-26-21(5-1)22-8-4-12-34-31(22)37(26)19-10-11-27-24(14-19)25-13-18(15-35-32(25)38-27)20-6-3-7-23-29-28(39-30(20)23)16-33-17-36-29;1-3-23-27(33-9-1)21-13-17(19-7-12-35-29-28-26(39-30(19)29)4-2-10-34-28)15-36-31(21)37(23)18-5-6-24-20(14-18)22-16-32-11-8-25(22)38-24/h10-24H,1-9H3;1-22H;1-17H;1-16H.

What are the key properties of 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?

3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane has a molecular weight of 2126.37 g/mol, XLogP of 32.49, 13 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzothiolo[3,2-d]pyrimidin-6-yl)-6-pyrido[2,3-b]indol-9-yl-[1]benzofuro[2,3-b]pyridine;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;8-[12-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-[1]benzofuro[3,2-c]pyridine;tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is sourced from PubChem (CID 157079056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).