16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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

C91H89BN2O3 — CID 172518488

About 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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

16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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 172518488) has the molecular formula C91H89BN2O3 and a molecular weight of 1269.54 g/mol. Its IUPAC name is 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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: 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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: 172518488
• Molecular Formula: C91H89BN2O3
• Molecular Weight: 1269.54 g/mol
• Exact Mass: 1268.70
• IUPAC Name: 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccc(C(C)(C)C)cc5)c5cc(-c7ccc8c(c7)C(C)(C)c7ccccc7O8)cc2c53)Oc2ccccc2C6(C)C)C(C)(C)c2ccccc2O4)cc1
• InChI: InChI=1S/C91H89BN2O3/c1-85(2,3)58-36-31-54(32-37-58)62-48-60(87(7,8)9)40-42-72(62)93-74-52-82-68(90(15,16)65-26-20-23-29-79(65)96-82)50-70(74)92-71-51-69-83(97-80-30-24-21-27-66(80)91(69,17)18)53-75(71)94(73-43-41-61(88(10,11)12)49-63(73)55-33-38-59(39-34-55)86(4,5)6)77-47-57(46-76(93)84(77)92)56-35-44-81-67(45-56)89(13,14)64-25-19-22-28-78(64)95-81/h19-53H,1-18H3
• InChIKey: CPBZUKHPHNDXPW-UHFFFAOYSA-N
• XLogP: 23.25
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.54
LogP ≤ 5	23.25
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 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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 172518488) is 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(C(C)(C)C)cc5-c5ccc(C(C)(C)C)cc5)c5cc(-c7ccc8c(c7)C(C)(C)c7ccccc7O8)cc2c53)Oc2ccccc2C6(C)C)C(C)(C)c2ccccc2O4)cc1.

What is the InChIKey of 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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 CPBZUKHPHNDXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H89BN2O3/c1-85(2,3)58-36-31-54(32-37-58)62-48-60(87(7,8)9)40-42-72(62)93-74-52-82-68(90(15,16)65-26-20-23-29-79(65)96-82)50-70(74)92-71-51-69-83(97-80-30-24-21-27-66(80)91(69,17)18)53-75(71)94(73-43-41-61(88(10,11)12)49-63(73)55-33-38-59(39-34-55)86(4,5)6)77-47-57(46-76(93)84(77)92)56-35-44-81-67(45-56)89(13,14)64-25-19-22-28-78(64)95-81/h19-53H,1-18H3.

What are the key properties of 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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?

16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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 1269.54 g/mol, XLogP of 23.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-19-(9,9-dimethylxanthen-2-yl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-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 172518488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).