23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene

C64H35B2N3 — CID 174066745

About 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene

23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene (PubChem CID 174066745) has the molecular formula C64H35B2N3 and a molecular weight of 867.63 g/mol. Its IUPAC name is 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene.

Molecular Properties

• Compound Name: 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene
• PubChem CID: 174066745
• Molecular Formula: C64H35B2N3
• Molecular Weight: 867.63 g/mol
• Exact Mass: 867.30
• IUPAC Name: 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene
• SMILES: c1cc(-c2ccc3c(c2)c2cccc4c2n3B2c3ccccc3-c3cc5ccccc5c-4c32)cc(-n2c3ccccc3c3c4c(ccc32)-c2cccc3c2B4n2c4ccccc4c4cccc-3c42)c1
• InChI: InChI=1S/C64H35B2N3/c1-2-16-40-38(13-1)35-52-41-17-3-6-26-53(41)65-62(52)58(40)50-25-12-24-48-51-34-37(29-31-56(51)68(65)64(48)50)36-14-9-15-39(33-36)67-54-27-7-5-19-49(54)59-57(67)32-30-45-43-20-10-21-44-47-23-11-22-46-42-18-4-8-28-55(42)69(63(46)47)66(60(43)44)61(45)59/h1-35H
• InChIKey: POLJLZGOQBPIOZ-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.63
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene?

The IUPAC name of 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene (CID 174066745) is 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene.

What is the SMILES notation for 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene?

The canonical SMILES for 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene is c1cc(-c2ccc3c(c2)c2cccc4c2n3B2c3ccccc3-c3cc5ccccc5c-4c32)cc(-n2c3ccccc3c3c4c(ccc32)-c2cccc3c2B4n2c4ccccc4c4cccc-3c42)c1.

What is the InChIKey of 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene?

The InChIKey is POLJLZGOQBPIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H35B2N3/c1-2-16-40-38(13-1)35-52-41-17-3-6-26-53(41)65-62(52)58(40)50-25-12-24-48-51-34-37(29-31-56(51)68(65)64(48)50)36-14-9-15-39(33-36)67-54-27-7-5-19-49(54)59-57(67)32-30-45-43-20-10-21-44-47-23-11-22-46-42-18-4-8-28-55(42)69(63(46)47)66(60(43)44)61(45)59/h1-35H.

What are the key properties of 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene?

23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene has a molecular weight of 867.63 g/mol, XLogP of 13.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene is sourced from PubChem (CID 174066745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).