21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

C161H106B5N19 — CID 158944846

About 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (PubChem CID 158944846) has the molecular formula C161H106B5N19 and a molecular weight of 2360.81 g/mol. Its IUPAC name is 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
• PubChem CID: 158944846
• Molecular Formula: C161H106B5N19
• Molecular Weight: 2360.81 g/mol
• Exact Mass: 2359.93
• IUPAC Name: 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc3c(c2)N2B(c4ccccc4-c4ccccc42)N3c2ccc3cccnc3n2)cc1.c1ccc(-c2ccc3c(c2)N2B(c4ccccc4-c4ccccc42)N3c2cnc3ccccc3n2)cc1.c1ccc(-c2ccc3c(c2)N2B(c4ccccc4-c4ccccc42)N3c2nccc3ccccc23)cc1.c1ccc(-c2ccc3c(c2)N2B(c4ccccc4-c4ccccc42)N3c2nccc3ncccc23)cc1.c1ccc(-c2nc(N3B4c5ccccc5-c5ccccc5N4c4ccccc43)nc3ccccc23)cc1
• InChI: InChI=1S/C33H22BN3.4C32H21BN4/c1-2-10-23(11-3-1)25-18-19-31-32(22-25)36-30-17-9-7-15-28(30)27-14-6-8-16-29(27)34(36)37(31)33-26-13-5-4-12-24(26)20-21-35-33;1-2-12-22(13-3-1)31-25-16-5-8-18-27(25)34-32(35-31)37-30-21-11-10-20-29(30)36-28-19-9-6-15-24(28)23-14-4-7-17-26(23)33(36)37;1-2-10-22(11-3-1)23-18-19-30-31(20-23)36-29-17-9-5-13-25(29)24-12-4-6-14-26(24)33(36)37(30)32-21-34-27-15-7-8-16-28(27)35-32;1-2-9-22(10-3-1)24-16-18-29-30(21-24)36-28-15-7-5-13-26(28)25-12-4-6-14-27(25)33(36)37(29)31-19-17-23-11-8-20-34-32(23)35-31;1-2-9-22(10-3-1)23-16-17-30-31(21-23)36-29-15-7-5-12-25(29)24-11-4-6-14-27(24)33(36)37(30)32-26-13-8-19-34-28(26)18-20-35-32/h1-22H;4*1-21H
• InChIKey: JKRSGGWOEVWROW-UHFFFAOYSA-N
• XLogP: 35.42
• TPSA: 148.41 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2360.81
LogP ≤ 5	35.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?

The IUPAC name of 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (CID 158944846) is 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

What is the SMILES notation for 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?

The canonical SMILES for 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is c1ccc(-c2ccc3c(c2)N2B(c4ccccc4-c4ccccc42)N3c2ccc3cccnc3n2)cc1.c1ccc(-c2ccc3c(c2)N2B(c4ccccc4-c4ccccc42)N3c2cnc3ccccc3n2)cc1.c1ccc(-c2ccc3c(c2)N2B(c4ccccc4-c4ccccc42)N3c2nccc3ccccc23)cc1.c1ccc(-c2ccc3c(c2)N2B(c4ccccc4-c4ccccc42)N3c2nccc3ncccc23)cc1.c1ccc(-c2nc(N3B4c5ccccc5-c5ccccc5N4c4ccccc43)nc3ccccc23)cc1.

What is the InChIKey of 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?

The InChIKey is JKRSGGWOEVWROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BN3.4C32H21BN4/c1-2-10-23(11-3-1)25-18-19-31-32(22-25)36-30-17-9-7-15-28(30)27-14-6-8-16-29(27)34(36)37(31)33-26-13-5-4-12-24(26)20-21-35-33;1-2-12-22(13-3-1)31-25-16-5-8-18-27(25)34-32(35-31)37-30-21-11-10-20-29(30)36-28-19-9-6-15-24(28)23-14-4-7-17-26(23)33(36)37;1-2-10-22(11-3-1)23-18-19-30-31(20-23)36-29-17-9-5-13-25(29)24-12-4-6-14-26(24)33(36)37(30)32-21-34-27-15-7-8-16-28(27)35-32;1-2-9-22(10-3-1)24-16-18-29-30(21-24)36-28-15-7-5-13-26(28)25-12-4-6-14-27(25)33(36)37(29)31-19-17-23-11-8-20-34-32(23)35-31;1-2-9-22(10-3-1)23-16-17-30-31(21-23)36-29-15-7-5-12-25(29)24-11-4-6-14-27(24)33(36)37(30)32-26-13-8-19-34-28(26)18-20-35-32/h1-22H;4*1-21H.

What are the key properties of 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?

21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene has a molecular weight of 2360.81 g/mol, XLogP of 35.42, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 21-isoquinolin-1-yl-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,6-naphthyridin-5-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(1,8-naphthyridin-2-yl)-17-phenyl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;21-(4-phenylquinazolin-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene;17-phenyl-21-quinoxalin-2-yl-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 158944846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).