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

C64H58N4OSi2 — CID 169322530

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)carbazole (PubChem CID 169322530) has the molecular formula C64H58N4OSi2 and a molecular weight of 965.43 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]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)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]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)carbazole
• PubChem CID: 169322530
• Molecular Formula: C64H58N4OSi2
• Molecular Weight: 965.43 g/mol
• Exact Mass: 964.48
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)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(Oc4ccc5c6cc(-c7ccc8c(c7)[Si](C)(C)CC[Si]8(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H58N4OSi2/c1-64(2,3)48-34-35-65-62(40-48)68-56-32-28-46(47-29-33-60-61(39-47)71(6,7)37-36-70(60,4)5)38-55(56)54-31-30-51(42-59(54)68)69-50-23-16-22-49(41-50)66-43-67(58-27-15-14-26-57(58)66)63-52(44-18-10-8-11-19-44)24-17-25-53(63)45-20-12-9-13-21-45/h8-35,38-42H,36-37H2,1-7H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D
• InChIKey: QDMHZDNTLLZRRV-VISRJPLOSA-N
• XLogP: 15.13
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.43
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)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]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)carbazole (CID 169322530) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)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]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)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]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)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(Oc4ccc5c6cc(-c7ccc8c(c7)[Si](C)(C)CC[Si]8(C)C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)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]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)carbazole?

The InChIKey is QDMHZDNTLLZRRV-VISRJPLOSA-N. The full InChI is InChI=1S/C64H58N4OSi2/c1-64(2,3)48-34-35-65-62(40-48)68-56-32-28-46(47-29-33-60-61(39-47)71(6,7)37-36-70(60,4)5)38-55(56)54-31-30-51(42-59(54)68)69-50-23-16-22-49(41-50)66-43-67(58-27-15-14-26-57(58)66)63-52(44-18-10-8-11-19-44)24-17-25-53(63)45-20-12-9-13-21-45/h8-35,38-42H,36-37H2,1-7H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D.

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]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)carbazole has a molecular weight of 965.43 g/mol, XLogP of 15.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)carbazole is sourced from PubChem (CID 169322530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).