5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C37H27BN2O — CID 162080014

About 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 162080014) has the molecular formula C37H27BN2O and a molecular weight of 526.45 g/mol. Its IUPAC name is 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 162080014
• Molecular Formula: C37H27BN2O
• Molecular Weight: 526.45 g/mol
• Exact Mass: 526.22
• IUPAC Name: 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1ccc2c(c1)N(c1ccccc1)c1cccc3c1B2c1ccc(Oc2ccccc2)cc1N3c1ccccc1
• InChI: InChI=1S/C37H27BN2O/c1-26-20-22-31-35(24-26)39(27-12-5-2-6-13-27)33-18-11-19-34-37(33)38(31)32-23-21-30(41-29-16-9-4-10-17-29)25-36(32)40(34)28-14-7-3-8-15-28/h2-25H,1H3
• InChIKey: ITFMDODCPMTIKA-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	7.87
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 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 162080014) is 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1ccc2c(c1)N(c1ccccc1)c1cccc3c1B2c1ccc(Oc2ccccc2)cc1N3c1ccccc1.

What is the InChIKey of 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is ITFMDODCPMTIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27BN2O/c1-26-20-22-31-35(24-26)39(27-12-5-2-6-13-27)33-18-11-19-34-37(33)38(31)32-23-21-30(41-29-16-9-4-10-17-29)25-36(32)40(34)28-14-7-3-8-15-28/h2-25H,1H3.

What are the key properties of 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 526.45 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-17-phenoxy-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 162080014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).