2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole

C66H43N5O2 — CID 166053087

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole (PubChem CID 166053087) has the molecular formula C66H43N5O2 and a molecular weight of 948.16 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole
• PubChem CID: 166053087
• Molecular Formula: C66H43N5O2
• Molecular Weight: 948.16 g/mol
• Exact Mass: 947.40
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cc5c(cc4-n4c6ccccc6c6ccccc64)c4ccccc4n5-c4cc(Oc5ccccc5)ccn4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C66H43N5O2/c1-4-20-45(21-5-1)51-31-19-32-52(46-22-6-2-7-23-46)66(51)69-44-68(60-36-16-17-37-61(60)69)47-24-18-27-49(40-47)73-64-43-62-56(42-63(64)70-57-33-13-10-28-53(57)54-29-11-14-34-58(54)70)55-30-12-15-35-59(55)71(62)65-41-50(38-39-67-65)72-48-25-8-3-9-26-48/h1-43H/i1D,2D,4D,5D,6D,7D,20D,21D,22D,23D
• InChIKey: XVCXXKDABPPMFM-WNXBAAANSA-N
• XLogP: 16.22
• TPSA: 50.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.16
LogP ≤ 5	16.22
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole (CID 166053087) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4cc5c(cc4-n4c6ccccc6c6ccccc64)c4ccccc4n5-c4cc(Oc5ccccc5)ccn4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole?

The InChIKey is XVCXXKDABPPMFM-WNXBAAANSA-N. The full InChI is InChI=1S/C66H43N5O2/c1-4-20-45(21-5-1)51-31-19-32-52(46-22-6-2-7-23-46)66(51)69-44-68(60-36-16-17-37-61(60)69)47-24-18-27-49(40-47)73-64-43-62-56(42-63(64)70-57-33-13-10-28-53(57)54-29-11-14-34-58(54)70)55-30-12-15-35-59(55)71(62)65-41-50(38-39-67-65)72-48-25-8-3-9-26-48/h1-43H/i1D,2D,4D,5D,6D,7D,20D,21D,22D,23D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole has a molecular weight of 948.16 g/mol, XLogP of 16.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-carbazol-9-yl-9-(4-phenoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 166053087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).