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-(4,6-diphenyl-1,3,5-triazin-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-[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

C112H68B3N11O6S — CID 161057009

About 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-(4,6-diphenyl-1,3,5-triazin-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-[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[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-(4,6-diphenyl-1,3,5-triazin-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-[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 161057009) has the molecular formula C112H68B3N11O6S and a molecular weight of 1728.35 g/mol. Its IUPAC name is 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-(4,6-diphenyl-1,3,5-triazin-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-[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[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-(4,6-diphenyl-1,3,5-triazin-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-[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: 161057009
• Molecular Formula: C112H68B3N11O6S
• Molecular Weight: 1728.35 g/mol
• Exact Mass: 1727.54
• IUPAC Name: 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-(4,6-diphenyl-1,3,5-triazin-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-[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(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2oc2ccccc32)cc1.c1ccc(B2c3oc4ccccc4c3N(c3ncnc4c3sc3ccccc34)c3c2oc2ccccc32)cc1
• InChI: InChI=1S/C43H27BN4O2.C37H23BN4O2.C32H18BN3O2S/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;1-4-14-24(15-5-1)35-39-36(25-16-6-2-7-17-25)41-37(40-35)42-31-27-20-10-12-22-29(27)43-33(31)38(26-18-8-3-9-19-26)34-32(42)28-21-11-13-23-30(28)44-34;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;1-23H;1-18H
• InChIKey: UCWQAEOPLHKENE-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 191.68 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.35
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-(4,6-diphenyl-1,3,5-triazin-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-[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[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-(4,6-diphenyl-1,3,5-triazin-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-[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 161057009) is 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-(4,6-diphenyl-1,3,5-triazin-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-[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[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-(4,6-diphenyl-1,3,5-triazin-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-[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[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-(4,6-diphenyl-1,3,5-triazin-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-[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(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2oc2ccccc32)cc1.c1ccc(B2c3oc4ccccc4c3N(c3ncnc4c3sc3ccccc34)c3c2oc2ccccc32)cc1.

What is the InChIKey of 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-(4,6-diphenyl-1,3,5-triazin-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-[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 UCWQAEOPLHKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN4O2.C37H23BN4O2.C32H18BN3O2S/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;1-4-14-24(15-5-1)35-39-36(25-16-6-2-7-17-25)41-37(40-35)42-31-27-20-10-12-22-29(27)43-33(31)38(26-18-8-3-9-19-26)34-32(42)28-21-11-13-23-30(28)44-34;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;1-23H;1-18H.

What are the key properties of 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-(4,6-diphenyl-1,3,5-triazin-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-[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[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-(4,6-diphenyl-1,3,5-triazin-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-[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 1728.35 g/mol, XLogP of 22.30, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(4,6-diphenyl-1,3,5-triazin-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-[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 161057009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).