3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C22H18BN5O+2 — CID 157391177

About 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 157391177) has the molecular formula C22H18BN5O+2 and a molecular weight of 379.23 g/mol. Its IUPAC name is 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 157391177
• Molecular Formula: C22H18BN5O+2
• Molecular Weight: 379.23 g/mol
• Exact Mass: 379.16
• IUPAC Name: 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: C[n+]1ccnc2c1B1c3c(cccc3N(c3ccccc3)c3ncc[n+](C)c31)O2
• InChI: InChI=1S/C22H18BN5O/c1-26-13-11-24-21-19(26)23-18-16(28(21)15-7-4-3-5-8-15)9-6-10-17(18)29-22-20(23)27(2)14-12-25-22/h3-14H,1-2H3/q+2
• InChIKey: IUKMGKWRALXGES-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 46.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.23
LogP ≤ 5	0.53
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 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 157391177) is 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is C[n+]1ccnc2c1B1c3c(cccc3N(c3ccccc3)c3ncc[n+](C)c31)O2.

What is the InChIKey of 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is IUKMGKWRALXGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BN5O/c1-26-13-11-24-21-19(26)23-18-16(28(21)15-7-4-3-5-8-15)9-6-10-17(18)29-22-20(23)27(2)14-12-25-22/h3-14H,1-2H3/q+2.

What are the key properties of 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 379.23 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-dimethyl-14-phenyl-8-oxa-6,14,16-triaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 157391177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).