8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C53H43BN2 — CID 164715253

About 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 164715253) has the molecular formula C53H43BN2 and a molecular weight of 718.75 g/mol. Its IUPAC name is 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164715253
• Molecular Formula: C53H43BN2
• Molecular Weight: 718.75 g/mol
• Exact Mass: 718.35
• IUPAC Name: 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1cc(C)cc(N2c3cc(C)ccc3B3c4ccccc4N(c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cc(C)cc2c43)c1
• InChI: InChI=1S/C53H43BN2/c1-36-24-29-47-49(33-36)56(45-31-37(2)30-38(3)32-45)51-35-39(4)34-50-52(51)54(47)46-22-14-15-23-48(46)55(50)44-27-25-43(26-28-44)53(40-16-8-5-9-17-40,41-18-10-6-11-19-41)42-20-12-7-13-21-42/h5-35H,1-4H3
• InChIKey: YSOXJBJPYOGPBH-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.75
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 164715253) is 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is Cc1cc(C)cc(N2c3cc(C)ccc3B3c4ccccc4N(c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cc(C)cc2c43)c1.

What is the InChIKey of 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is YSOXJBJPYOGPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43BN2/c1-36-24-29-47-49(33-36)56(45-31-37(2)30-38(3)32-45)51-35-39(4)34-50-52(51)54(47)46-22-14-15-23-48(46)55(50)44-27-25-43(26-28-44)53(40-16-8-5-9-17-40,41-18-10-6-11-19-41)42-20-12-7-13-21-42/h5-35H,1-4H3.

What are the key properties of 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 718.75 g/mol, XLogP of 11.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164715253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).