4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene

C52H65BN2 — CID 166014146

About 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene

4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene (PubChem CID 166014146) has the molecular formula C52H65BN2 and a molecular weight of 728.92 g/mol. Its IUPAC name is 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene.

Molecular Properties

• Compound Name: 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene
• PubChem CID: 166014146
• Molecular Formula: C52H65BN2
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.52
• IUPAC Name: 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C)cc4C4(C)C5CCCCC5C5CCCCC5C14C)B3c1cccc3c1N2C1(C)C2CCCCC2C2CCCCC2C31C
• InChI: InChI=1S/C52H65BN2/c1-30-26-41-48-43(27-30)53-42-25-15-24-40-47(42)54(51(5)38-22-13-9-18-34(38)32-16-7-11-20-36(32)49(40,51)3)44-28-31(2)29-45(46(44)53)55(48)52(6)39-23-14-10-19-35(39)33-17-8-12-21-37(33)50(41,52)4/h15,24-29,32-39H,7-14,16-23H2,1-6H3
• InChIKey: OUWMYKGBQPMHSI-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene?

The IUPAC name of 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene (CID 166014146) is 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene.

What is the SMILES notation for 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene?

The canonical SMILES for 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene is Cc1cc2c3c(c1)N1c4c(cc(C)cc4C4(C)C5CCCCC5C5CCCCC5C14C)B3c1cccc3c1N2C1(C)C2CCCCC2C2CCCCC2C31C.

What is the InChIKey of 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene?

The InChIKey is OUWMYKGBQPMHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65BN2/c1-30-26-41-48-43(27-30)53-42-25-15-24-40-47(42)54(51(5)38-22-13-9-18-34(38)32-16-7-11-20-36(32)49(40,51)3)44-28-31(2)29-45(46(44)53)55(48)52(6)39-23-14-10-19-35(39)33-17-8-12-21-37(33)50(41,52)4/h15,24-29,32-39H,7-14,16-23H2,1-6H3.

What are the key properties of 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene?

4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene has a molecular weight of 728.92 g/mol, XLogP of 11.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,20,24,28,41-hexamethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22,24,26(47),42,44,46(48)-nonaene is sourced from PubChem (CID 166014146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).