12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine

C135H79B4N11OS10 — CID 157272505

About 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine

12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 157272505) has the molecular formula C135H79B4N11OS10 and a molecular weight of 2235.11 g/mol. Its IUPAC name is 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 157272505
• Molecular Formula: C135H79B4N11OS10
• Molecular Weight: 2235.11 g/mol
• Exact Mass: 2233.40
• IUPAC Name: 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine
• SMILES: c1ccc(B2c3c(sc4ccccc34)N(c3ccc4oc5ccncc5c4c3)c3sc4ccccc4c32)cc1.c1ccc(B2c3c(sc4ccccc34)N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3sc4ccccc4c32)cc1.c1ccc(B2c3c(sc4ccccc34)N(c3nccc4c3sc3ccccc34)c3sc4ccccc4c32)cc1.c1ccc(B2c3c(sc4ccccc34)N(c3ncnc4c3sc3ccccc34)c3sc4ccccc4c32)cc1
• InChI: InChI=1S/C37H23BN4S2.C33H19BN2OS2.C33H19BN2S3.C32H18BN3S3/c1-4-14-24(15-5-1)33-39-34(25-16-6-2-7-17-25)41-37(40-33)42-35-31(27-20-10-12-22-29(27)43-35)38(26-18-8-3-9-19-26)32-28-21-11-13-23-30(28)44-36(32)42;1-2-8-20(9-3-1)34-30-22-10-4-6-12-28(22)38-32(30)36(33-31(34)23-11-5-7-13-29(23)39-33)21-14-15-26-24(18-21)25-19-35-17-16-27(25)37-26;1-2-10-20(11-3-1)34-28-23-13-5-8-16-26(23)38-32(28)36(33-29(34)24-14-6-9-17-27(24)39-33)31-30-22(18-19-35-31)21-12-4-7-15-25(21)37-30;1-2-10-19(11-3-1)33-26-20-12-4-7-15-23(20)38-31(26)36(32-27(33)21-13-5-8-16-24(21)39-32)30-29-28(34-18-35-30)22-14-6-9-17-25(22)37-29/h1-23H;2*1-19H;1-18H
• InChIKey: AYRZGCODYOCCSL-UHFFFAOYSA-N
• XLogP: 31.40
• TPSA: 116.33 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.11
LogP ≤ 5	31.40
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 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine (CID 157272505) is 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine.

What is the SMILES notation for 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine?

The canonical SMILES for 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc(B2c3c(sc4ccccc34)N(c3ccc4oc5ccncc5c4c3)c3sc4ccccc4c32)cc1.c1ccc(B2c3c(sc4ccccc34)N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3sc4ccccc4c32)cc1.c1ccc(B2c3c(sc4ccccc34)N(c3nccc4c3sc3ccccc34)c3sc4ccccc4c32)cc1.c1ccc(B2c3c(sc4ccccc34)N(c3ncnc4c3sc3ccccc34)c3sc4ccccc4c32)cc1.

What is the InChIKey of 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine?

The InChIKey is AYRZGCODYOCCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23BN4S2.C33H19BN2OS2.C33H19BN2S3.C32H18BN3S3/c1-4-14-24(15-5-1)33-39-34(25-16-6-2-7-17-25)41-37(40-33)42-35-31(27-20-10-12-22-29(27)43-35)38(26-18-8-3-9-19-26)32-28-21-11-13-23-30(28)44-36(32)42;1-2-8-20(9-3-1)34-30-22-10-4-6-12-28(22)38-32(30)36(33-31(34)23-11-5-7-13-29(23)39-33)21-14-15-26-24(18-21)25-19-35-17-16-27(25)37-26;1-2-10-20(11-3-1)34-28-23-13-5-8-16-26(23)38-32(28)36(33-29(34)24-14-6-9-17-27(24)39-33)31-30-22(18-19-35-31)21-12-4-7-15-25(21)37-30;1-2-10-19(11-3-1)33-26-20-12-4-7-15-23(20)38-31(26)36(32-27(33)21-13-5-8-16-24(21)39-32)30-29-28(34-18-35-30)22-14-6-9-17-25(22)37-29/h1-23H;2*1-19H;1-18H.

What are the key properties of 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine?

12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 2235.11 g/mol, XLogP of 31.40, 10 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 12-([1]benzothiolo[2,3-c]pyridin-1-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;8-(2-phenyl-10,14-dithia-12-aza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 157272505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).