5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene

C62H32B2N4 — CID 167378286

About 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene

5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene (PubChem CID 167378286) has the molecular formula C62H32B2N4 and a molecular weight of 854.59 g/mol. Its IUPAC name is 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene.

Molecular Properties

• Compound Name: 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene
• PubChem CID: 167378286
• Molecular Formula: C62H32B2N4
• Molecular Weight: 854.59 g/mol
• Exact Mass: 854.28
• IUPAC Name: 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene
• SMILES: c1ccc2c(c1)ccc1c2c2ccc3c4c2n1-c1cc2c(cc1B4c1cccc4c5ccccc5n-3c14)-n1c3ccc4ccccc4c3c3ccc4c(c31)B2c1cccc2c3ccccc3n-4c12
• InChI: InChI=1S/C62H32B2N4/c1-3-13-35-33(11-1)23-27-49-55(35)41-25-29-51-57-61(41)67(49)53-31-46-54(32-45(53)63(57)43-19-9-17-39-37-15-5-7-21-47(37)65(51)59(39)43)68-50-28-24-34-12-2-4-14-36(34)56(50)42-26-30-52-58(62(42)68)64(46)44-20-10-18-40-38-16-6-8-22-48(38)66(52)60(40)44/h1-32H
• InChIKey: YXALQICTLHCLTR-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.59
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene?

The IUPAC name of 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene (CID 167378286) is 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene.

What is the SMILES notation for 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene?

The canonical SMILES for 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene is c1ccc2c(c1)ccc1c2c2ccc3c4c2n1-c1cc2c(cc1B4c1cccc4c5ccccc5n-3c14)-n1c3ccc4ccccc4c3c3ccc4c(c31)B2c1cccc2c3ccccc3n-4c12.

What is the InChIKey of 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene?

The InChIKey is YXALQICTLHCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H32B2N4/c1-3-13-35-33(11-1)23-27-49-55(35)41-25-29-51-57-61(41)67(49)53-31-46-54(32-45(53)63(57)43-19-9-17-39-37-15-5-7-21-47(37)65(51)59(39)43)68-50-28-24-34-12-2-4-14-36(34)56(50)42-26-30-52-58(62(42)68)64(46)44-20-10-18-40-38-16-6-8-22-48(38)66(52)60(40)44/h1-32H.

What are the key properties of 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene?

5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene has a molecular weight of 854.59 g/mol, XLogP of 10.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene is sourced from PubChem (CID 167378286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).