1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C133H85B3N14S3 — CID 157296997

About 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157296997) has the molecular formula C133H85B3N14S3 and a molecular weight of 2007.88 g/mol. Its IUPAC name is 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 157296997
• Molecular Formula: C133H85B3N14S3
• Molecular Weight: 2007.88 g/mol
• Exact Mass: 2006.65
• IUPAC Name: 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(B2c3c(c4ccccc4n3-c3ccccc3)N(c3ncc4c(n3)sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1.c1ccc(B2c3c(c4ccccc4n3-c3ccccc3)N(c3nccc4c3sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1.c1ccc(B2c3c(c4ccccc4n3-c3ccccc3)N(c3ncnc4c3sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1
• InChI: InChI=1S/C45H29BN4S.2C44H28BN5S/c1-4-16-30(17-5-1)46-43-40(35-23-10-13-25-37(35)48(43)31-18-6-2-7-19-31)50(45-42-34(28-29-47-45)33-22-12-15-27-39(33)51-42)41-36-24-11-14-26-38(36)49(44(41)46)32-20-8-3-9-21-32;1-4-16-29(17-5-1)45-41-39(33-23-10-13-25-36(33)48(41)30-18-6-2-7-19-30)50(44-46-28-35-32-22-12-15-27-38(32)51-43(35)47-44)40-34-24-11-14-26-37(34)49(42(40)45)31-20-8-3-9-21-31;1-4-16-29(17-5-1)45-42-39(32-22-10-13-25-35(32)48(42)30-18-6-2-7-19-30)50(44-41-38(46-28-47-44)34-24-12-15-27-37(34)51-41)40-33-23-11-14-26-36(33)49(43(40)45)31-20-8-3-9-21-31/h1-29H;2*1-28H
• InChIKey: BBLPSRHSLNLTSJ-UHFFFAOYSA-N
• XLogP: 27.70
• TPSA: 103.75 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.88
LogP ≤ 5	27.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 157296997) is 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(B2c3c(c4ccccc4n3-c3ccccc3)N(c3ncc4c(n3)sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1.c1ccc(B2c3c(c4ccccc4n3-c3ccccc3)N(c3nccc4c3sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1.c1ccc(B2c3c(c4ccccc4n3-c3ccccc3)N(c3ncnc4c3sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1.

What is the InChIKey of 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is BBLPSRHSLNLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29BN4S.2C44H28BN5S/c1-4-16-30(17-5-1)46-43-40(35-23-10-13-25-37(35)48(43)31-18-6-2-7-19-31)50(45-42-34(28-29-47-45)33-22-12-15-27-39(33)51-42)41-36-24-11-14-26-38(36)49(44(41)46)32-20-8-3-9-21-32;1-4-16-29(17-5-1)45-41-39(33-23-10-13-25-36(33)48(41)30-18-6-2-7-19-30)50(44-46-28-35-32-22-12-15-27-38(32)51-43(35)47-44)40-34-24-11-14-26-37(34)49(42(40)45)31-20-8-3-9-21-31;1-4-16-29(17-5-1)45-42-39(32-22-10-13-25-35(32)48(42)30-18-6-2-7-19-30)50(44-41-38(46-28-47-44)34-24-12-15-27-37(34)51-41)40-33-23-11-14-26-36(33)49(43(40)45)31-20-8-3-9-21-31/h1-29H;2*1-28H.

What are the key properties of 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2007.88 g/mol, XLogP of 27.70, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(10,12,14-triphenyl-2,10,14-triaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157296997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).