8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C61H45BN6O — CID 156686368

About 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 156686368) has the molecular formula C61H45BN6O and a molecular weight of 895.93 g/mol. Its IUPAC name is 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

• Compound Name: 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
• PubChem CID: 156686368
• Molecular Formula: C61H45BN6O
• Molecular Weight: 895.93 g/mol
• Exact Mass: 895.42
• IUPAC Name: 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1N1CN(c2cccc(Oc3cccc(N(c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)c4ccccn4)c3)c2)c2ccccc21
• InChI: InChI=1S/C61H45BN6O/c1-43-33-35-44(36-34-43)64-42-65(57-31-13-12-30-56(57)64)47-22-16-24-50(38-47)69-51-25-17-23-48(39-51)66(60-32-14-15-37-63-60)49-40-58-61-59(41-49)68(46-20-6-3-7-21-46)55-29-11-9-27-53(55)62(61)52-26-8-10-28-54(52)67(58)45-18-4-2-5-19-45/h2-41H,42H2,1H3/i1D3,33D,34D,35D,36D
• InChIKey: FJTOJYKEWXIQJT-KJXSUVDISA-N
• XLogP: 13.98
• TPSA: 38.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.93
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?

The IUPAC name of 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 156686368) is 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

What is the SMILES notation for 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?

The canonical SMILES for 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1N1CN(c2cccc(Oc3cccc(N(c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)c4ccccn4)c3)c2)c2ccccc21.

What is the InChIKey of 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?

The InChIKey is FJTOJYKEWXIQJT-KJXSUVDISA-N. The full InChI is InChI=1S/C61H45BN6O/c1-43-33-35-44(36-34-43)64-42-65(57-31-13-12-30-56(57)64)47-22-16-24-50(38-47)69-51-25-17-23-48(39-51)66(60-32-14-15-37-63-60)49-40-58-61-59(41-49)68(46-20-6-3-7-21-46)55-29-11-9-27-53(55)62(61)52-26-8-10-28-54(52)67(58)45-18-4-2-5-19-45/h2-41H,42H2,1H3/i1D3,33D,34D,35D,36D.

What are the key properties of 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?

8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 895.93 g/mol, XLogP of 13.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-N-pyridin-2-yl-N-[3-[3-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 156686368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).