17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene

C67H63BN2O — CID 174124605

About 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene

17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene (PubChem CID 174124605) has the molecular formula C67H63BN2O and a molecular weight of 923.07 g/mol. Its IUPAC name is 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene
• PubChem CID: 174124605
• Molecular Formula: C67H63BN2O
• Molecular Weight: 923.07 g/mol
• Exact Mass: 922.50
• IUPAC Name: 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2oc2cc5c(cc32)C(C)(C)CCC5(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H63BN2O/c1-63(2,3)45-33-34-55(48(37-45)42-23-14-11-15-24-42)69-57-39-46(64(4,5)6)38-49-47-29-22-31-52-61(47)70(56-32-21-20-30-51(56)67(52,43-25-16-12-17-26-43)44-27-18-13-19-28-44)68(59(49)57)60-50-40-53-54(41-58(50)71-62(60)69)66(9,10)36-35-65(53,7)8/h11-34,37-41H,35-36H2,1-10H3
• InChIKey: YDJJJWVERJEVIE-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.07
LogP ≤ 5	16.45
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 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene?

The IUPAC name of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene (CID 174124605) is 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene.

What is the SMILES notation for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene?

The canonical SMILES for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2oc2cc5c(cc32)C(C)(C)CCC5(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene?

The InChIKey is YDJJJWVERJEVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63BN2O/c1-63(2,3)45-33-34-55(48(37-45)42-23-14-11-15-24-42)69-57-39-46(64(4,5)6)38-49-47-29-22-31-52-61(47)70(56-32-21-20-30-51(56)67(52,43-25-16-12-17-26-43)44-27-18-13-19-28-44)68(59(49)57)60-50-40-53-54(41-58(50)71-62(60)69)66(9,10)36-35-65(53,7)8/h11-34,37-41H,35-36H2,1-10H3.

What are the key properties of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene?

17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene has a molecular weight of 923.07 g/mol, XLogP of 16.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-9,9-diphenyl-22-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),23,25(30),31-tridecaene is sourced from PubChem (CID 174124605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).