[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C81H60N4OSi — CID 171428083

IUPAC[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C81H60N4OSi/c1-56-26-24-27-57(2)80(56)62-44-47-75-77(50-62)83(64-34-25-35-65(52-64)86-66-45-46-71-70-42-22-23-43-74(70)85(76(71)53-66)79-48-58(3)73(54-82-79)61-32-14-6-15-33-61)55-84(75)81-72(60-30-12-5-13-31-60)49-63(59-28-10-4-11-29-59)51-78(81)87(67-36-16-7-17-37-67,68-38-18-8-19-39-68)69-40-20-9-21-41-69/h4-54H,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,36D,37D,38D,39D,40D,41D
InChIKeyRGOXWGLHWQQANE-FFVQIIBBSA-N
MW1172.72 g/mol
LogP16.96
Rot. Bonds16

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

[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171428083) has the molecular formula C81H60N4OSi and a molecular weight of 1172.72 g/mol. Its IUPAC name is [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

Compound Name[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
PubChem CID171428083
Molecular FormulaC81H60N4OSi
Molecular Weight1172.72 g/mol
Exact Mass1171.70
IUPAC Name[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C81H60N4OSi/c1-56-26-24-27-57(2)80(56)62-44-47-75-77(50-62)83(64-34-25-35-65(52-64)86-66-45-46-71-70-42-22-23-43-74(70)85(76(71)53-66)79-48-58(3)73(54-82-79)61-32-14-6-15-33-61)55-84(75)81-72(60-30-12-5-13-31-60)49-63(59-28-10-4-11-29-59)51-78(81)87(67-36-16-7-17-37-67,68-38-18-8-19-39-68)69-40-20-9-21-41-69/h4-54H,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,36D,37D,38D,39D,40D,41D
InChIKeyRGOXWGLHWQQANE-FFVQIIBBSA-N
XLogP16.96
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.72
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171428073
2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-(2,3,4,5,6-pentadeuteriophenyl)-2,6-bis[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171427502
[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171427428
[2-[5-(3,5-ditert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171428498
2-[3-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171427913
2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[2-tert-butyl-6-[2-deuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171428584
[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171427809
[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171427647
[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171427094
2-[3-[3-[2-tert-butyl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171427695
[5-tert-butyl-3-(3-tert-butylphenyl)-2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171428574
[3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426697

Frequently Asked Questions

What is the IUPAC name of [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?
The IUPAC name of [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171428083) is [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.
What is the SMILES notation for [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?
The canonical SMILES for [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c([Si](c3c([2H])c([2H])c([2H])c([2H])c3[2H])(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?
The InChIKey is RGOXWGLHWQQANE-FFVQIIBBSA-N. The full InChI is InChI=1S/C81H60N4OSi/c1-56-26-24-27-57(2)80(56)62-44-47-75-77(50-62)83(64-34-25-35-65(52-64)86-66-45-46-71-70-42-22-23-43-74(70)85(76(71)53-66)79-48-58(3)73(54-82-79)61-32-14-6-15-33-61)55-84(75)81-72(60-30-12-5-13-31-60)49-63(59-28-10-4-11-29-59)51-78(81)87(67-36-16-7-17-37-67,68-38-18-8-19-39-68)69-40-20-9-21-41-69/h4-54H,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,36D,37D,38D,39D,40D,41D.
What are the key properties of [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?
[2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1172.72 g/mol, XLogP of 16.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2,6-bis(trideuteriomethyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171428083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).