11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C56H41BN2 — CID 159104349

About 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 159104349) has the molecular formula C56H41BN2 and a molecular weight of 772.89 g/mol. Its IUPAC name is 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 159104349
• Molecular Formula: C56H41BN2
• Molecular Weight: 772.89 g/mol
• Exact Mass: 772.46
• IUPAC Name: 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(N3c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc4B4c5ccccc5N(c5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc(C)cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5cc(C)cc3c54)c2)c([2H])c1[2H]
• InChI: InChI=1S/C56H41BN2/c1-38-32-47(42-22-11-5-12-23-42)56(48(33-38)43-24-13-6-14-25-43)59-51-29-16-15-28-49(51)57-50-31-30-45(41-20-9-4-10-21-41)37-52(50)58(53-34-39(2)35-54(59)55(53)57)46-27-17-26-44(36-46)40-18-7-3-8-19-40/h3-37H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: CQQQSXUGBGGOTN-FCWVADSJSA-N
• XLogP: 13.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.89
LogP ≤ 5	13.05
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 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 159104349) is 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is [2H]c1c([2H])c([2H])c(-c2cccc(N3c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc4B4c5ccccc5N(c5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc(C)cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5cc(C)cc3c54)c2)c([2H])c1[2H].

What is the InChIKey of 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is CQQQSXUGBGGOTN-FCWVADSJSA-N. The full InChI is InChI=1S/C56H41BN2/c1-38-32-47(42-22-11-5-12-23-42)56(48(33-38)43-24-13-6-14-25-43)59-51-29-16-15-28-49(51)57-50-31-30-45(41-20-9-4-10-21-41)37-52(50)58(53-34-39(2)35-54(59)55(53)57)46-27-17-26-44(36-46)40-18-7-3-8-19-40/h3-37H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,18D,19D,20D,21D,22D,23D,24D,25D.

What are the key properties of 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 772.89 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-14-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 159104349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).