20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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

C64H57BN2O — CID 174124547

About 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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

20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 174124547) has the molecular formula C64H57BN2O and a molecular weight of 880.99 g/mol. Its IUPAC name is 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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: 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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: 174124547
• Molecular Formula: C64H57BN2O
• Molecular Weight: 880.99 g/mol
• Exact Mass: 880.46
• IUPAC Name: 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1oc4cc5c(cc4c1B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C64H57BN2O/c1-40-35-47-45-27-20-29-50-59(45)67(54-30-19-18-28-49(54)64(50,42-23-14-10-15-24-42)43-25-16-11-17-26-43)65-57(47)55(36-40)66(53-32-31-44(61(2,3)4)37-46(53)41-21-12-9-13-22-41)60-58(65)48-38-51-52(39-56(48)68-60)63(7,8)34-33-62(51,5)6/h9-32,35-39H,33-34H2,1-8H3
• InChIKey: XFEFJMKMTUTGCQ-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.99
LogP ≤ 5	15.46
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 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 174124547) is 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1oc4cc5c(cc4c1B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31)C(C)(C)CCC5(C)C.

What is the InChIKey of 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 XFEFJMKMTUTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57BN2O/c1-40-35-47-45-27-20-29-50-59(45)67(54-30-19-18-28-49(54)64(50,42-23-14-10-15-24-42)43-25-16-11-17-26-43)65-57(47)55(36-40)66(53-32-31-44(61(2,3)4)37-46(53)41-21-12-9-13-22-41)60-58(65)48-38-51-52(39-56(48)68-60)63(7,8)34-33-62(51,5)6/h9-32,35-39H,33-34H2,1-8H3.

What are the key properties of 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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?

20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 880.99 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-tert-butyl-2-phenylphenyl)-17,26,26,29,29-pentamethyl-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 174124547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).