4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene

C51H57BN2O — CID 174124853

About 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene

4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene (PubChem CID 174124853) has the molecular formula C51H57BN2O and a molecular weight of 724.84 g/mol. Its IUPAC name is 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene.

Molecular Properties

• Compound Name: 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene
• PubChem CID: 174124853
• Molecular Formula: C51H57BN2O
• Molecular Weight: 724.84 g/mol
• Exact Mass: 724.46
• IUPAC Name: 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1B2c3cc(C(C)(C)C)cc4c3N(c3cc(C(C)(C)C)cc(c32)-c2ccc3oc5ccccc5c3c21)C1(C)CCCCC41C
• InChI: InChI=1S/C51H57BN2O/c1-30-25-31(47(2,3)4)19-21-39(30)54-45-34(20-22-42-43(45)35-17-13-14-18-41(35)55-42)36-26-32(48(5,6)7)29-40-44(36)52(54)38-28-33(49(8,9)10)27-37-46(38)53(40)51(12)24-16-15-23-50(37,51)11/h13-14,17-22,25-29H,15-16,23-24H2,1-12H3
• InChIKey: BNFUHYLFMPAUDZ-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	12.77
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 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene?

The IUPAC name of 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene (CID 174124853) is 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene.

What is the SMILES notation for 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene?

The canonical SMILES for 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene is Cc1cc(C(C)(C)C)ccc1N1B2c3cc(C(C)(C)C)cc4c3N(c3cc(C(C)(C)C)cc(c32)-c2ccc3oc5ccccc5c3c21)C1(C)CCCCC41C.

What is the InChIKey of 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene?

The InChIKey is BNFUHYLFMPAUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57BN2O/c1-30-25-31(47(2,3)4)19-21-39(30)54-45-34(20-22-42-43(45)35-17-13-14-18-41(35)55-42)36-26-32(48(5,6)7)29-40-44(36)52(54)38-28-33(49(8,9)10)27-37-46(38)53(40)51(12)24-16-15-23-50(37,51)11/h13-14,17-22,25-29H,15-16,23-24H2,1-12H3.

What are the key properties of 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene?

4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene has a molecular weight of 724.84 g/mol, XLogP of 12.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene is sourced from PubChem (CID 174124853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).