4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene

C63H65BN2O — CID 164842211

About 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene

4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene (PubChem CID 164842211) has the molecular formula C63H65BN2O and a molecular weight of 877.04 g/mol. Its IUPAC name is 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene.

Molecular Properties

• Compound Name: 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene
• PubChem CID: 164842211
• Molecular Formula: C63H65BN2O
• Molecular Weight: 877.04 g/mol
• Exact Mass: 876.52
• IUPAC Name: 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1ccc3c(oc4ccc(C(C)(C)C)cc43)c1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C63H65BN2O/c1-38-31-51-54-52(32-38)66-56-48(62(11)29-19-20-30-63(62,66)12)36-43(61(8,9)10)37-50(56)64(54)49-27-26-44-47-33-41(59(2,3)4)25-28-53(47)67-58(44)57(49)65(51)55-45(39-21-15-13-16-22-39)34-42(60(5,6)7)35-46(55)40-23-17-14-18-24-40/h13-18,21-28,31-37H,19-20,29-30H2,1-12H3
• InChIKey: MWOJUIJVIDIJTF-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.04
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene?

The IUPAC name of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene (CID 164842211) is 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene.

What is the SMILES notation for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene?

The canonical SMILES for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1ccc3c(oc4ccc(C(C)(C)C)cc43)c1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene?

The InChIKey is MWOJUIJVIDIJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65BN2O/c1-38-31-51-54-52(32-38)66-56-48(62(11)29-19-20-30-63(62,66)12)36-43(61(8,9)10)37-50(56)64(54)49-27-26-44-47-33-41(59(2,3)4)25-28-53(47)67-58(44)57(49)65(51)55-45(39-21-15-13-16-22-39)34-42(60(5,6)7)35-46(55)40-23-17-14-18-24-40/h13-18,21-28,31-37H,19-20,29-30H2,1-12H3.

What are the key properties of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene?

4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene has a molecular weight of 877.04 g/mol, XLogP of 15.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene is sourced from PubChem (CID 164842211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).