18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene

C64H65BN2O — CID 174044866

About 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene

18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene (PubChem CID 174044866) has the molecular formula C64H65BN2O and a molecular weight of 889.05 g/mol. Its IUPAC name is 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene
• PubChem CID: 174044866
• Molecular Formula: C64H65BN2O
• Molecular Weight: 889.05 g/mol
• Exact Mass: 888.52
• IUPAC Name: 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c4cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(c1)C4(C)CCC3(C)C
• InChI: InChI=1S/C64H65BN2O/c1-38-30-53-56-54(31-38)67-52-37-50-49(36-51(52)65(56)59-58(48-33-42(61(5,6)7)24-27-55(48)68-59)66(53)45-25-22-41(23-26-45)60(2,3)4)63(11,12)28-29-64(50,13)43-21-17-20-40(32-43)47-35-44(62(8,9)10)34-46(57(47)67)39-18-15-14-16-19-39/h14-27,30-37H,28-29H2,1-13H3
• InChIKey: FZXOSMUUEGBUBR-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.05
LogP ≤ 5	15.74
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 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene?

The IUPAC name of 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene (CID 174044866) is 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene.

What is the SMILES notation for 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene?

The canonical SMILES for 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c4cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(c1)C4(C)CCC3(C)C.

What is the InChIKey of 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene?

The InChIKey is FZXOSMUUEGBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65BN2O/c1-38-30-53-56-54(31-38)67-52-37-50-49(36-51(52)65(56)59-58(48-33-42(61(5,6)7)24-27-55(48)68-59)66(53)45-25-22-41(23-26-45)60(2,3)4)63(11,12)28-29-64(50,13)43-21-17-20-40(32-43)47-35-44(62(8,9)10)34-46(57(47)67)39-18-15-14-16-19-39/h14-27,30-37H,28-29H2,1-13H3.

What are the key properties of 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene?

18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene has a molecular weight of 889.05 g/mol, XLogP of 15.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,32-ditert-butyl-28-(4-tert-butylphenyl)-7,7,10,25-tetramethyl-20-phenyl-36-oxa-22,28-diaza-1-boradecacyclo[21.14.1.12,6.111,15.03,22.05,10.016,21.027,38.029,37.030,35]tetraconta-2(40),3,5,11,13,15(39),16,18,20,23,25,27(38),29(37),30(35),31,33-hexadecaene is sourced from PubChem (CID 174044866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).