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

C140H82B4N12O8S3 — CID 157163375

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

2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (PubChem CID 157163375) has the molecular formula C140H82B4N12O8S3 and a molecular weight of 2199.72 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

Molecular Properties

• Compound Name: 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• PubChem CID: 157163375
• Molecular Formula: C140H82B4N12O8S3
• Molecular Weight: 2199.72 g/mol
• Exact Mass: 2198.59
• IUPAC Name: 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• SMILES: c1ccc(B2c3oc4ccccc4c3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3c2oc2ccccc32)cc1.c1ccc(B2c3oc4ccccc4c3N(c3ncc4c(n3)sc3ccccc34)c3c2oc2ccccc32)cc1.c1ccc(B2c3oc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2oc2ccccc32)cc1.c1ccc(B2c3oc4ccccc4c3N(c3ncnc4c3sc3ccccc34)c3c2oc2ccccc32)cc1
• InChI: InChI=1S/C43H27BN4O2.C33H19BN2O2S.2C32H18BN3O2S/c1-4-14-28(15-5-1)41-45-42(29-16-6-2-7-17-29)47-43(46-41)30-24-26-32(27-25-30)48-37-33-20-10-12-22-35(33)49-39(37)44(31-18-8-3-9-19-31)40-38(48)34-21-11-13-23-36(34)50-40;1-2-10-20(11-3-1)34-31-28(23-13-4-7-15-25(23)37-31)36(29-24-14-5-8-16-26(24)38-32(29)34)33-30-22(18-19-35-33)21-12-6-9-17-27(21)39-30;1-2-10-19(11-3-1)33-29-27(21-13-4-7-15-24(21)37-29)36(28-22-14-5-8-16-25(22)38-30(28)33)32-34-18-23-20-12-6-9-17-26(20)39-31(23)35-32;1-2-10-19(11-3-1)33-30-27(20-12-4-7-15-23(20)37-30)36(28-21-13-5-8-16-24(21)38-31(28)33)32-29-26(34-18-35-32)22-14-6-9-17-25(22)39-29/h1-27H;1-19H;2*1-18H
• InChIKey: AMPZSEXGSUDBBB-UHFFFAOYSA-N
• XLogP: 29.18
• TPSA: 221.20 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.72
LogP ≤ 5	29.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 157163375) is 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

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

The canonical SMILES for 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is c1ccc(B2c3oc4ccccc4c3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3c2oc2ccccc32)cc1.c1ccc(B2c3oc4ccccc4c3N(c3ncc4c(n3)sc3ccccc34)c3c2oc2ccccc32)cc1.c1ccc(B2c3oc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2oc2ccccc32)cc1.c1ccc(B2c3oc4ccccc4c3N(c3ncnc4c3sc3ccccc34)c3c2oc2ccccc32)cc1.

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

The InChIKey is AMPZSEXGSUDBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN4O2.C33H19BN2O2S.2C32H18BN3O2S/c1-4-14-28(15-5-1)41-45-42(29-16-6-2-7-17-29)47-43(46-41)30-24-26-32(27-25-30)48-37-33-20-10-12-22-35(33)49-39(37)44(31-18-8-3-9-19-31)40-38(48)34-21-11-13-23-36(34)50-40;1-2-10-20(11-3-1)34-31-28(23-13-4-7-15-25(23)37-31)36(29-24-14-5-8-16-26(24)38-32(29)34)33-30-22(18-19-35-33)21-12-6-9-17-27(21)39-30;1-2-10-19(11-3-1)33-29-27(21-13-4-7-15-24(21)37-29)36(28-22-14-5-8-16-25(22)38-30(28)33)32-34-18-23-20-12-6-9-17-26(20)39-31(23)35-32;1-2-10-19(11-3-1)33-30-27(20-12-4-7-15-23(20)37-30)36(28-21-13-5-8-16-24(21)38-31(28)33)32-29-26(34-18-35-32)22-14-6-9-17-25(22)39-29/h1-27H;1-19H;2*1-18H.

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

2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene has a molecular weight of 2199.72 g/mol, XLogP of 29.18, 11 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[2,3-d]pyrimidin-2-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is sourced from PubChem (CID 157163375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).