4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline

C47H46BNO — CID 153498142

About 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline

4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline (PubChem CID 153498142) has the molecular formula C47H46BNO and a molecular weight of 651.70 g/mol. Its IUPAC name is 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline
• PubChem CID: 153498142
• Molecular Formula: C47H46BNO
• Molecular Weight: 651.70 g/mol
• Exact Mass: 651.37
• IUPAC Name: 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2
• InChI: InChI=1S/C47H46BNO/c1-45(2,3)33-22-27-41-40(30-33)48-39-29-32(21-25-37(39)47(7,8)43-38(46(4,5)6)26-28-42(50-41)44(43)48)31-19-23-36(24-20-31)49(34-15-11-9-12-16-34)35-17-13-10-14-18-35/h9-30H,1-8H3
• InChIKey: RZNUHXYCPRQILD-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.70
LogP ≤ 5	10.68
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-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline?

The IUPAC name of 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline (CID 153498142) is 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline.

What is the SMILES notation for 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline?

The canonical SMILES for 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline is CC(C)(C)c1ccc2c(c1)B1c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3C(C)(C)c3c(C(C)(C)C)ccc(c31)O2.

What is the InChIKey of 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline?

The InChIKey is RZNUHXYCPRQILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46BNO/c1-45(2,3)33-22-27-41-40(30-33)48-39-29-32(21-25-37(39)47(7,8)43-38(46(4,5)6)26-28-42(50-41)44(43)48)31-19-23-36(24-20-31)49(34-15-11-9-12-16-34)35-17-13-10-14-18-35/h9-30H,1-8H3.

What are the key properties of 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline?

4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline has a molecular weight of 651.70 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,12-ditert-butyl-14,14-dimethyl-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-18-yl)-N,N-diphenylaniline is sourced from PubChem (CID 153498142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).