15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene

C61H41BN6O — CID 169309490

About 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene

15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene (PubChem CID 169309490) has the molecular formula C61H41BN6O and a molecular weight of 894.91 g/mol. Its IUPAC name is 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene.

Molecular Properties

• Compound Name: 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene
• PubChem CID: 169309490
• Molecular Formula: C61H41BN6O
• Molecular Weight: 894.91 g/mol
• Exact Mass: 894.41
• IUPAC Name: 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c(c4)N4C(=NB(c6ccccc6-c6ccccc6)c6cccnc64)N5c4ccccc4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C61H41BN6O/c1-5-20-43(21-6-1)50-30-13-14-33-53(50)62-54-34-19-39-63-60(54)68-58-41-49(37-38-57(58)67(61(68)64-62)46-26-11-4-12-27-46)69-48-29-17-28-47(40-48)65-42-66(56-36-16-15-35-55(56)65)59-51(44-22-7-2-8-23-44)31-18-32-52(59)45-24-9-3-10-25-45/h1-41H/i2D,3D,7D,8D,9D,10D,22D,23D,24D,25D
• InChIKey: WRLJWIRLXHXDMU-DBXYIBJZSA-N
• XLogP: 12.66
• TPSA: 49.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.91
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene?

The IUPAC name of 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene (CID 169309490) is 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene.

What is the SMILES notation for 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene?

The canonical SMILES for 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c(c4)N4C(=NB(c6ccccc6-c6ccccc6)c6cccnc64)N5c4ccccc4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene?

The InChIKey is WRLJWIRLXHXDMU-DBXYIBJZSA-N. The full InChI is InChI=1S/C61H41BN6O/c1-5-20-43(21-6-1)50-30-13-14-33-53(50)62-54-34-19-39-63-60(54)68-58-41-49(37-38-57(58)67(61(68)64-62)46-26-11-4-12-27-46)69-48-29-17-28-47(40-48)65-42-66(56-36-16-15-35-55(56)65)59-51(44-22-7-2-8-23-44)31-18-32-52(59)45-24-9-3-10-25-45/h1-41H/i2D,3D,7D,8D,9D,10D,22D,23D,24D,25D.

What are the key properties of 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene?

15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene has a molecular weight of 894.91 g/mol, XLogP of 12.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-phenyl-8-(2-phenylphenyl)-1,3,9,11-tetraza-8-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene is sourced from PubChem (CID 169309490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).