5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene

C139H91B4N9 — CID 157074576

About 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene

5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene (PubChem CID 157074576) has the molecular formula C139H91B4N9 and a molecular weight of 1930.57 g/mol. Its IUPAC name is 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene
• PubChem CID: 157074576
• Molecular Formula: C139H91B4N9
• Molecular Weight: 1930.57 g/mol
• Exact Mass: 1929.78
• IUPAC Name: 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene
• SMILES: c1cc(-c2ccncc2)cc(-c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4ccccc4N23)c1.c1ccc(-c2ccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5ccccc5N34)cn2)nc1.c1ccc(-c2cccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5ccccc5N34)c2)nc1.c1cncc(-c2cccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5ccccc5N34)c2)c1
• InChI: InChI=1S/3C35H23BN2.C34H22BN3/c1-4-15-32-28(12-1)30-14-3-6-17-34(30)38-35-19-18-26(22-31(35)29-13-2-5-16-33(29)36(32)38)24-9-7-10-25(21-24)27-11-8-20-37-23-27;1-4-15-31-27(12-1)29-14-3-6-18-34(29)38-35-20-19-25(23-30(35)28-13-2-5-16-32(28)36(31)38)24-10-9-11-26(22-24)33-17-7-8-21-37-33;1-4-13-32-28(10-1)30-12-3-6-15-34(30)38-35-17-16-27(23-31(35)29-11-2-5-14-33(29)36(32)38)26-9-7-8-25(22-26)24-18-20-37-21-19-24;1-4-12-29-25(9-1)27-11-3-6-15-33(27)38-34-19-17-23(21-28(34)26-10-2-5-13-30(26)35(29)38)24-16-18-32(37-22-24)31-14-7-8-20-36-31/h3*1-23H;1-22H
• InChIKey: ACVASKXTPFPPIA-UHFFFAOYSA-N
• XLogP: 28.68
• TPSA: 77.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1930.57
LogP ≤ 5	28.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene?

The IUPAC name of 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene (CID 157074576) is 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene.

What is the SMILES notation for 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene?

The canonical SMILES for 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene is c1cc(-c2ccncc2)cc(-c2ccc3c(c2)-c2ccccc2B2c4ccccc4-c4ccccc4N23)c1.c1ccc(-c2ccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5ccccc5N34)cn2)nc1.c1ccc(-c2cccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5ccccc5N34)c2)nc1.c1cncc(-c2cccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5ccccc5N34)c2)c1.

What is the InChIKey of 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene?

The InChIKey is ACVASKXTPFPPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C35H23BN2.C34H22BN3/c1-4-15-32-28(12-1)30-14-3-6-17-34(30)38-35-19-18-26(22-31(35)29-13-2-5-16-33(29)36(32)38)24-9-7-10-25(21-24)27-11-8-20-37-23-27;1-4-15-31-27(12-1)29-14-3-6-18-34(29)38-35-20-19-25(23-30(35)28-13-2-5-16-32(28)36(31)38)24-10-9-11-26(22-24)33-17-7-8-21-37-33;1-4-13-32-28(10-1)30-12-3-6-15-34(30)38-35-17-16-27(23-31(35)29-11-2-5-14-33(29)36(32)38)26-9-7-8-25(22-26)24-18-20-37-21-19-24;1-4-12-29-25(9-1)27-11-3-6-15-33(27)38-34-19-17-23(21-28(34)26-10-2-5-13-30(26)35(29)38)24-16-18-32(37-22-24)31-14-7-8-20-36-31/h3*1-23H;1-22H.

What are the key properties of 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene?

5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene has a molecular weight of 1930.57 g/mol, XLogP of 28.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-pyridin-2-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-3-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(6-pyridin-2-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 157074576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).