15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene

C96H77B2N3O2 — CID 169042304

About 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene

15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene (PubChem CID 169042304) has the molecular formula C96H77B2N3O2 and a molecular weight of 1326.31 g/mol. Its IUPAC name is 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene
• PubChem CID: 169042304
• Molecular Formula: C96H77B2N3O2
• Molecular Weight: 1326.31 g/mol
• Exact Mass: 1325.62
• IUPAC Name: 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccc(-c6ccccc6)cc5Oc5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc2c53)B2c3ccc(-c5ccccc5)cc3Oc3cc(C(C)(C)C)cc(c32)N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C96H77B2N3O2/c1-94(2,3)68-42-44-72(45-43-68)100-83-59-84-80(58-79(83)97-77-46-39-65(60-27-15-10-16-28-60)51-87(77)102-89-53-67(50-85(100)91(89)97)64-41-48-82-76(49-64)73-37-25-26-38-81(73)99(82)71-35-23-14-24-36-71)98-78-47-40-66(61-29-17-11-18-30-61)52-88(78)103-90-57-70(96(7,8)9)56-86(92(90)98)101(84)93-74(62-31-19-12-20-32-62)54-69(95(4,5)6)55-75(93)63-33-21-13-22-34-63/h10-59H,1-9H3
• InChIKey: TXTFIJBFRPTGLG-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.31
LogP ≤ 5	21.82
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 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene?

The IUPAC name of 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene (CID 169042304) is 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene.

What is the SMILES notation for 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene?

The canonical SMILES for 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccc(-c6ccccc6)cc5Oc5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc2c53)B2c3ccc(-c5ccccc5)cc3Oc3cc(C(C)(C)C)cc(c32)N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene?

The InChIKey is TXTFIJBFRPTGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H77B2N3O2/c1-94(2,3)68-42-44-72(45-43-68)100-83-59-84-80(58-79(83)97-77-46-39-65(60-27-15-10-16-28-60)51-87(77)102-89-53-67(50-85(100)91(89)97)64-41-48-82-76(49-64)73-37-25-26-38-81(73)99(82)71-35-23-14-24-36-71)98-78-47-40-66(61-29-17-11-18-30-61)52-88(78)103-90-57-70(96(7,8)9)56-86(92(90)98)101(84)93-74(62-31-19-12-20-32-62)54-69(95(4,5)6)55-75(93)63-33-21-13-22-34-63/h10-59H,1-9H3.

What are the key properties of 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene?

15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene has a molecular weight of 1326.31 g/mol, XLogP of 21.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-22-(4-tert-butylphenyl)-9,31-diphenyl-25-(9-phenylcarbazol-3-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene is sourced from PubChem (CID 169042304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).