16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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

C101H91BN2O4 — CID 172518430

About 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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 172518430) has the molecular formula C101H91BN2O4 and a molecular weight of 1407.66 g/mol. Its IUPAC name is 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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: 172518430
• Molecular Formula: C101H91BN2O4
• Molecular Weight: 1407.66 g/mol
• Exact Mass: 1406.71
• IUPAC Name: 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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)Oc7ccccc7C87c8ccccc8Oc8ccccc87)cc2c53)C(C)(C)c2ccccc2O6)Oc2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C101H91BN2O4/c1-95(2,3)64-42-37-60(38-43-64)68-54-66(97(7,8)9)46-49-80(68)103-82-56-76-92(106-86-32-22-17-27-70(86)99(76,13)14)58-78(82)102-79-59-93-77(100(15,16)71-28-18-23-33-87(71)107-93)57-83(79)104(81-50-47-67(98(10,11)12)55-69(81)61-39-44-65(45-40-61)96(4,5)6)85-52-63(51-84(103)94(85)102)62-41-48-75-91(53-62)108-90-36-26-21-31-74(90)101(75)72-29-19-24-34-88(72)105-89-35-25-20-30-73(89)101/h17-59H,1-16H3
• InChIKey: HQRYXOLDHAMVTF-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1407.66
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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 172518430) is 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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)Oc7ccccc7C87c8ccccc8Oc8ccccc87)cc2c53)C(C)(C)c2ccccc2O6)Oc2ccccc2C4(C)C)cc1.

What is the InChIKey of 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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 HQRYXOLDHAMVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H91BN2O4/c1-95(2,3)64-42-37-60(38-43-64)68-54-66(97(7,8)9)46-49-80(68)103-82-56-76-92(106-86-32-22-17-27-70(86)99(76,13)14)58-78(82)102-79-59-93-77(100(15,16)71-28-18-23-33-87(71)107-93)57-83(79)104(81-50-47-67(98(10,11)12)55-69(81)61-39-44-65(45-40-61)96(4,5)6)85-52-63(51-84(103)94(85)102)62-41-48-75-91(53-62)108-90-36-26-21-31-74(90)101(75)72-29-19-24-34-88(72)105-89-35-25-20-30-73(89)101/h17-59H,1-16H3.

What are the key properties of 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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 1407.66 g/mol, XLogP of 25.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-12,12,26,26-tetramethyl-19-(9,9'-spirobi[xanthene]-3-yl)-5,33-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 172518430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).