4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C44H48BNO — CID 146922040

About 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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 146922040) has the molecular formula C44H48BNO and a molecular weight of 617.69 g/mol. Its IUPAC name is 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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: 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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: 146922040
• Molecular Formula: C44H48BNO
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.38
• IUPAC Name: 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc(-c2cc(C(C)(C)C)ccc2N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cccc2c43)c(C)c1
• InChI: InChI=1S/C44H48BNO/c1-27-15-19-32(28(2)23-27)33-24-29(42(3,4)5)16-20-36(33)46-37-21-17-30(43(6,7)8)25-34(37)45-35-26-31(44(9,10)11)18-22-39(35)47-40-14-12-13-38(46)41(40)45/h12-26H,1-11H3
• InChIKey: ADJJBLQYSJSYKO-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 146922040) is 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(-c2cc(C(C)(C)C)ccc2N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cccc2c43)c(C)c1.

What is the InChIKey of 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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 ADJJBLQYSJSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48BNO/c1-27-15-19-32(28(2)23-27)33-24-29(42(3,4)5)16-20-36(33)46-37-21-17-30(43(6,7)8)25-34(37)45-35-26-31(44(9,10)11)18-22-39(35)47-40-14-12-13-38(46)41(40)45/h12-26H,1-11H3.

What are the key properties of 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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 617.69 g/mol, XLogP of 10.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-14-[4-tert-butyl-2-(2,4-dimethylphenyl)phenyl]-8-oxa-14-aza-1-borapentacyclo[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 146922040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).