5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene

C176H112B4N20 — CID 158674551

About 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene

5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene (PubChem CID 158674551) has the molecular formula C176H112B4N20 and a molecular weight of 2550.22 g/mol. Its IUPAC name is 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene
• PubChem CID: 158674551
• Molecular Formula: C176H112B4N20
• Molecular Weight: 2550.22 g/mol
• Exact Mass: 2548.98
• IUPAC Name: 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene
• SMILES: c1ccc(-c2ccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5cc(-c6ccc(-c7ccccn7)nc6)ccc5N34)cn2)nc1.c1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc(-c5ccncc5)nc4)ccc3N1c1ccc(-c3ccc(-c4ccncc4)nc3)cc1-2.c1ccc2c(c1)B1c3ccccc3-c3cc(-c4cncc(-c5ccncc5)c4)ccc3N1c1ccc(-c3cncc(-c4ccncc4)c3)cc1-2.c1cncc(-c2ccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5cc(-c6ccc(-c7cccnc7)nc6)ccc5N34)cn2)c1
• InChI: InChI=1S/4C44H28BN5/c1-3-11-39-35(9-1)37-23-29(31-13-17-41(48-27-31)33-7-5-21-46-25-33)15-19-43(37)50-44-20-16-30(24-38(44)36-10-2-4-12-40(36)45(39)50)32-14-18-42(49-28-32)34-8-6-22-47-26-34;1-3-11-37-33(9-1)35-25-29(31-15-19-41(48-27-31)39-13-5-7-23-46-39)17-21-43(35)50-44-22-18-30(26-36(44)34-10-2-4-12-38(34)45(37)50)32-16-20-42(49-28-32)40-14-6-8-24-47-40;1-3-7-39-35(5-1)37-25-31(33-9-13-41(48-27-33)29-17-21-46-22-18-29)11-15-43(37)50-44-16-12-32(26-38(44)36-6-2-4-8-40(36)45(39)50)34-10-14-42(49-28-34)30-19-23-47-24-20-30;1-3-7-41-37(5-1)39-23-31(35-21-33(25-48-27-35)29-13-17-46-18-14-29)9-11-43(39)50-44-12-10-32(24-40(44)38-6-2-4-8-42(38)45(41)50)36-22-34(26-49-28-36)30-15-19-47-20-16-30/h4*1-28H
• InChIKey: IEIVARFHGDBPOR-UHFFFAOYSA-N
• XLogP: 35.36
• TPSA: 219.20 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2550.22
LogP ≤ 5	35.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene?

The IUPAC name of 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene (CID 158674551) is 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene.

What is the SMILES notation for 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene?

The canonical SMILES for 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene is c1ccc(-c2ccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5cc(-c6ccc(-c7ccccn7)nc6)ccc5N34)cn2)nc1.c1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc(-c5ccncc5)nc4)ccc3N1c1ccc(-c3ccc(-c4ccncc4)nc3)cc1-2.c1ccc2c(c1)B1c3ccccc3-c3cc(-c4cncc(-c5ccncc5)c4)ccc3N1c1ccc(-c3cncc(-c4ccncc4)c3)cc1-2.c1cncc(-c2ccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5cc(-c6ccc(-c7cccnc7)nc6)ccc5N34)cn2)c1.

What is the InChIKey of 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene?

The InChIKey is IEIVARFHGDBPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C44H28BN5/c1-3-11-39-35(9-1)37-23-29(31-13-17-41(48-27-31)33-7-5-21-46-25-33)15-19-43(37)50-44-20-16-30(24-38(44)36-10-2-4-12-40(36)45(39)50)32-14-18-42(49-28-32)34-8-6-22-47-26-34;1-3-11-37-33(9-1)35-25-29(31-15-19-41(48-27-31)39-13-5-7-23-46-39)17-21-43(35)50-44-22-18-30(26-36(44)34-10-2-4-12-38(34)45(37)50)32-16-20-42(49-28-32)40-14-6-8-24-47-40;1-3-7-39-35(5-1)37-25-31(33-9-13-41(48-27-33)29-17-21-46-22-18-29)11-15-43(37)50-44-16-12-32(26-38(44)36-6-2-4-8-40(36)45(39)50)34-10-14-42(49-28-34)30-19-23-47-24-20-30;1-3-7-41-37(5-1)39-23-31(35-21-33(25-48-27-35)29-13-17-46-18-14-29)9-11-43(39)50-44-12-10-32(24-40(44)38-6-2-4-8-42(38)45(41)50)36-22-34(26-49-28-36)30-15-19-47-20-16-30/h4*1-28H.

What are the key properties of 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene?

5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene has a molecular weight of 2550.22 g/mol, XLogP of 35.36, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-bis(5-pyridin-4-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(26),22,24-dodecaene;5,23-bis(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(26),22,24-dodecaene;5,23-bis(6-pyridin-3-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(26),22,24-dodecaene;5,23-bis(6-pyridin-4-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(26),22,24-dodecaene is sourced from PubChem (CID 158674551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).