9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene

C86H82B2N2O2 — CID 164733064

About 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene

9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene (PubChem CID 164733064) has the molecular formula C86H82B2N2O2 and a molecular weight of 1197.24 g/mol. Its IUPAC name is 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
• PubChem CID: 164733064
• Molecular Formula: C86H82B2N2O2
• Molecular Weight: 1197.24 g/mol
• Exact Mass: 1196.66
• IUPAC Name: 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc5c(cc2B4c2ccc(C(C)(C)C)cc2O3)B2c3ccc(C(C)(C)C)cc3Oc3cc(-c4ccc(C(C)(C)C)cc4)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C86H82B2N2O2/c1-82(2,3)59-33-29-53(30-34-59)57-45-73-79-77(47-57)91-75-49-62(85(10,11)12)39-43-67(75)87(79)69-51-70-72(52-71(69)89(73)64-41-37-61(38-42-64)84(7,8)9)90(81-65(55-23-18-16-19-24-55)27-22-28-66(81)56-25-20-17-21-26-56)74-46-58(54-31-35-60(36-32-54)83(4,5)6)48-78-80(74)88(70)68-44-40-63(86(13,14)15)50-76(68)92-78/h16-52H,1-15H3
• InChIKey: HDPQOXMSTBKJSE-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.24
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The IUPAC name of 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene (CID 164733064) is 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene.

What is the SMILES notation for 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The canonical SMILES for 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc5c(cc2B4c2ccc(C(C)(C)C)cc2O3)B2c3ccc(C(C)(C)C)cc3Oc3cc(-c4ccc(C(C)(C)C)cc4)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The InChIKey is HDPQOXMSTBKJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H82B2N2O2/c1-82(2,3)59-33-29-53(30-34-59)57-45-73-79-77(47-57)91-75-49-62(85(10,11)12)39-43-67(75)87(79)69-51-70-72(52-71(69)89(73)64-41-37-61(38-42-64)84(7,8)9)90(81-65(55-23-18-16-19-24-55)27-22-28-66(81)56-25-20-17-21-26-56)74-46-58(54-31-35-60(36-32-54)83(4,5)6)48-78-80(74)88(70)68-44-40-63(86(13,14)15)50-76(68)92-78/h16-52H,1-15H3.

What are the key properties of 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene has a molecular weight of 1197.24 g/mol, XLogP of 19.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-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(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene is sourced from PubChem (CID 164733064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).