4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine

C47H44BNO2 — CID 153498331

About 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine

4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine (PubChem CID 153498331) has the molecular formula C47H44BNO2 and a molecular weight of 665.69 g/mol. Its IUPAC name is 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine.

Molecular Properties

• Compound Name: 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine
• PubChem CID: 153498331
• Molecular Formula: C47H44BNO2
• Molecular Weight: 665.69 g/mol
• Exact Mass: 665.35
• IUPAC Name: 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)cc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2
• InChI: InChI=1S/C47H44BNO2/c1-45(2,3)29-18-23-41-38(26-29)48-37-22-19-32(28-36(37)47(7,8)43-35(46(4,5)6)21-25-42(51-41)44(43)48)49(30-14-10-9-11-15-30)31-20-24-40-34(27-31)33-16-12-13-17-39(33)50-40/h9-28H,1-8H3
• InChIKey: AGKIOXGHUVONSO-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.69
LogP ≤ 5	10.91
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 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine?

The IUPAC name of 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine (CID 153498331) is 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine.

What is the SMILES notation for 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine?

The canonical SMILES for 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine is CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccc5oc6ccccc6c5c4)cc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2.

What is the InChIKey of 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine?

The InChIKey is AGKIOXGHUVONSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44BNO2/c1-45(2,3)29-18-23-41-38(26-29)48-37-22-19-32(28-36(37)47(7,8)43-35(46(4,5)6)21-25-42(51-41)44(43)48)49(30-14-10-9-11-15-30)31-20-24-40-34(27-31)33-16-12-13-17-39(33)50-40/h9-28H,1-8H3.

What are the key properties of 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine?

4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine has a molecular weight of 665.69 g/mol, XLogP of 10.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-ditert-butyl-N-dibenzofuran-2-yl-14,14-dimethyl-N-phenyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-17-amine is sourced from PubChem (CID 153498331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).