22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene

C89H67BN2O3 — CID 172518673

About 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene

22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene (PubChem CID 172518673) has the molecular formula C89H67BN2O3 and a molecular weight of 1223.34 g/mol. Its IUPAC name is 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene.

Molecular Properties

• Compound Name: 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
• PubChem CID: 172518673
• Molecular Formula: C89H67BN2O3
• Molecular Weight: 1223.34 g/mol
• Exact Mass: 1222.52
• IUPAC Name: 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6c(cc5Oc5cc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7N8c7ccccc7)cc2c53)Oc2ccccc2C6(C)C)C(C)(C)c2ccccc2O4)c(-c2ccccc2)c1
• InChI: InChI=1S/C89H67BN2O3/c1-86(2,3)58-48-62(54-27-11-8-12-28-54)85(63(49-58)55-29-13-9-14-30-55)92-76-52-80-70(87(4,5)67-38-22-25-41-78(67)93-80)50-72(76)90-73-51-71-81(94-79-42-26-23-39-68(79)88(71,6)7)53-82(73)95-83-47-57(46-77(92)84(83)90)56-43-44-75-69(45-56)89(64-35-19-17-33-60(64)61-34-18-20-36-65(61)89)66-37-21-24-40-74(66)91(75)59-31-15-10-16-32-59/h8-53H,1-7H3
• InChIKey: SCSZLQUNWUXJAJ-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.34
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The IUPAC name of 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene (CID 172518673) is 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene.

What is the SMILES notation for 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The canonical SMILES for 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6c(cc5Oc5cc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7N8c7ccccc7)cc2c53)Oc2ccccc2C6(C)C)C(C)(C)c2ccccc2O4)c(-c2ccccc2)c1.

What is the InChIKey of 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

The InChIKey is SCSZLQUNWUXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H67BN2O3/c1-86(2,3)58-48-62(54-27-11-8-12-28-54)85(63(49-58)55-29-13-9-14-30-55)92-76-52-80-70(87(4,5)67-38-22-25-41-78(67)93-80)50-72(76)90-73-51-71-81(94-79-42-26-23-39-68(79)88(71,6)7)53-82(73)95-83-47-57(46-77(92)84(83)90)56-43-44-75-69(45-56)89(64-35-19-17-33-60(64)61-34-18-20-36-65(61)89)66-37-21-24-40-74(66)91(75)59-31-15-10-16-32-59/h8-53H,1-7H3.

What are the key properties of 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene?

22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene has a molecular weight of 1223.34 g/mol, XLogP of 21.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-tert-butyl-2,6-diphenylphenyl)-5,5,33,33-tetramethyl-19-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene is sourced from PubChem (CID 172518673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).