11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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

C26H26BN5O+2 — CID 157154642

About 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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

11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 157154642) has the molecular formula C26H26BN5O+2 and a molecular weight of 435.34 g/mol. Its IUPAC name is 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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: 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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: 157154642
• Molecular Formula: C26H26BN5O+2
• Molecular Weight: 435.34 g/mol
• Exact Mass: 435.22
• IUPAC Name: 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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: C[n+]1cccc2c1B1c3c(nc(C(C)(C)C)nc3N(c3ccccc3)c3ccc[n+](C)c31)O2
• InChI: InChI=1S/C26H26BN5O/c1-26(2,3)25-28-23-20-24(29-25)33-19-14-10-16-31(5)22(19)27(20)21-18(13-9-15-30(21)4)32(23)17-11-7-6-8-12-17/h6-16H,1-5H3/q+2
• InChIKey: RSWTWUVBWUPONC-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 46.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.34
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 157154642) is 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 C[n+]1cccc2c1B1c3c(nc(C(C)(C)C)nc3N(c3ccccc3)c3ccc[n+](C)c31)O2.

What is the InChIKey of 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 RSWTWUVBWUPONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BN5O/c1-26(2,3)25-28-23-20-24(29-25)33-19-14-10-16-31(5)22(19)27(20)21-18(13-9-15-30(21)4)32(23)17-11-7-6-8-12-17/h6-16H,1-5H3/q+2.

What are the key properties of 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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?

11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 435.34 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,19-dimethyl-14-phenyl-8-oxa-10,12,14-triaza-3,19-diazonia-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 157154642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).