4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene

C57H59BN2O2 — CID 174124825

About 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene

4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene (PubChem CID 174124825) has the molecular formula C57H59BN2O2 and a molecular weight of 814.92 g/mol. Its IUPAC name is 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene.

Molecular Properties

• Compound Name: 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene
• PubChem CID: 174124825
• Molecular Formula: C57H59BN2O2
• Molecular Weight: 814.92 g/mol
• Exact Mass: 814.47
• IUPAC Name: 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc3c(c1)oc1cc(C(C)(C)C)ccc13)c1cc3oc4cc(C(C)(C)C)ccc4c3cc1-2
• InChI: InChI=1S/C57H59BN2O2/c1-32-23-42-40-30-41-39-19-16-34(54(5,6)7)28-48(39)62-50(41)31-45(40)60(36-17-20-38-37-18-15-33(53(2,3)4)27-47(37)61-49(38)29-36)58-44-26-35(55(8,9)10)25-43-52(44)59(46(24-32)51(42)58)57(12)22-14-13-21-56(43,57)11/h15-20,23-31H,13-14,21-22H2,1-12H3
• InChIKey: YXYCEKYSSGZRHY-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.92
LogP ≤ 5	14.67
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 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene?

The IUPAC name of 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene (CID 174124825) is 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene.

What is the SMILES notation for 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene?

The canonical SMILES for 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc3c(c1)oc1cc(C(C)(C)C)ccc13)c1cc3oc4cc(C(C)(C)C)ccc4c3cc1-2.

What is the InChIKey of 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene?

The InChIKey is YXYCEKYSSGZRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59BN2O2/c1-32-23-42-40-30-41-39-19-16-34(54(5,6)7)28-48(39)62-50(41)31-45(40)60(36-17-20-38-37-18-15-33(53(2,3)4)27-47(37)61-49(38)29-36)58-44-26-35(55(8,9)10)25-43-52(44)59(46(24-32)51(42)58)57(12)22-14-13-21-56(43,57)11/h15-20,23-31H,13-14,21-22H2,1-12H3.

What are the key properties of 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene?

4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene has a molecular weight of 814.92 g/mol, XLogP of 14.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene is sourced from PubChem (CID 174124825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).