11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C44H49B2N — CID 153424808

About 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 153424808) has the molecular formula C44H49B2N and a molecular weight of 613.51 g/mol. Its IUPAC name is 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 153424808
• Molecular Formula: C44H49B2N
• Molecular Weight: 613.51 g/mol
• Exact Mass: 613.41
• IUPAC Name: 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCc1ccc2c(c1)B(c1c(C)cc(C)cc1C)c1cc(C(C)(C)C)cc3c1N2c1ccc(CC)cc1B3c1c(C)cc(C)cc1C
• InChI: InChI=1S/C44H49B2N/c1-12-32-14-16-39-35(22-32)45(41-28(5)18-26(3)19-29(41)6)37-24-34(44(9,10)11)25-38-43(37)47(39)40-17-15-33(13-2)23-36(40)46(38)42-30(7)20-27(4)21-31(42)8/h14-25H,12-13H2,1-11H3
• InChIKey: WZAPNOKDBKEXRT-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.51
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 153424808) is 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCc1ccc2c(c1)B(c1c(C)cc(C)cc1C)c1cc(C(C)(C)C)cc3c1N2c1ccc(CC)cc1B3c1c(C)cc(C)cc1C.

What is the InChIKey of 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is WZAPNOKDBKEXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49B2N/c1-12-32-14-16-39-35(22-32)45(41-28(5)18-26(3)19-29(41)6)37-24-34(44(9,10)11)25-38-43(37)47(39)40-17-15-33(13-2)23-36(40)46(38)42-30(7)20-27(4)21-31(42)8/h14-25H,12-13H2,1-11H3.

What are the key properties of 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 613.51 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-diethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 153424808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).