[3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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

C112H86N4OSi3 — CID 171427024

IUPAC[3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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
SMILES[2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3ccc4c(c3)n(-c3cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c3)[c-][n+]4-c3c(-c4c([2H])c([2H])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cccc3-c3c([2H])c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C112H86N4OSi3/c1-112(2,3)86-72-73-113-110(78-86)116-106-67-32-31-64-104(106)105-70-69-89(80-108(105)116)117-88-42-36-41-87(79-88)114-81-115(107-71-68-83(77-109(107)114)82-38-33-61-99(74-82)118(90-43-13-4-14-44-90,91-45-15-5-16-46-91)92-47-17-6-18-48-92)111-102(84-39-34-62-100(75-84)119(93-49-19-7-20-50-93,94-51-21-8-22-52-94)95-53-23-9-24-54-95)65-37-66-103(111)85-40-35-63-101(76-85)120(96-55-25-10-26-56-96,97-57-27-11-28-58-97)98-59-29-12-30-60-98/h4-80H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,33D,34D,35D,38D,39D,40D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,62D,63D,74D,75D,76D
InChIKeyVIUDNYQXJWZXDC-JQWKYICASA-N
MW1645.55 g/mol
LogP18.42
Rot. Bonds20

About [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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

[3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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 (PubChem CID 171427024) has the molecular formula C112H86N4OSi3 and a molecular weight of 1645.55 g/mol. Its IUPAC name is [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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.

Molecular Properties

Compound Name[3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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
PubChem CID171427024
Molecular FormulaC112H86N4OSi3
Molecular Weight1645.55 g/mol
Exact Mass1643.97
IUPAC Name[3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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
SMILES[2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3ccc4c(c3)n(-c3cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c3)[c-][n+]4-c3c(-c4c([2H])c([2H])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cccc3-c3c([2H])c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C112H86N4OSi3/c1-112(2,3)86-72-73-113-110(78-86)116-106-67-32-31-64-104(106)105-70-69-89(80-108(105)116)117-88-42-36-41-87(79-88)114-81-115(107-71-68-83(77-109(107)114)82-38-33-61-99(74-82)118(90-43-13-4-14-44-90,91-45-15-5-16-46-91)92-47-17-6-18-48-92)111-102(84-39-34-62-100(75-84)119(93-49-19-7-20-50-93,94-51-21-8-22-52-94)95-53-23-9-24-54-95)65-37-66-103(111)85-40-35-63-101(76-85)120(96-55-25-10-26-56-96,97-57-27-11-28-58-97)98-59-29-12-30-60-98/h4-80H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,33D,34D,35D,38D,39D,40D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,62D,63D,74D,75D,76D
InChIKeyVIUDNYQXJWZXDC-JQWKYICASA-N
XLogP18.42
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001645.55
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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 with MolForge

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Related Compounds

[3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426692
[3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426891
[3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171427304
[3-[1-[2,6-bis(3-tert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-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 171426798
[3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426627
[3-[3-(3-tert-butylphenyl)-2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171427222
9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171427040
CID 171046544
CID 171046544
2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171428630
tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-(3,5-ditert-butylphenyl)-2-[3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane
CID 168764496
[5-tert-butyl-2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-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 171428362
[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171427300

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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?
The IUPAC name of [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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 171427024) is [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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.
What is the SMILES notation for [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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?
The canonical SMILES for [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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 is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3ccc4c(c3)n(-c3cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c3)[c-][n+]4-c3c(-c4c([2H])c([2H])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cccc3-c3c([2H])c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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?
The InChIKey is VIUDNYQXJWZXDC-JQWKYICASA-N. The full InChI is InChI=1S/C112H86N4OSi3/c1-112(2,3)86-72-73-113-110(78-86)116-106-67-32-31-64-104(106)105-70-69-89(80-108(105)116)117-88-42-36-41-87(79-88)114-81-115(107-71-68-83(77-109(107)114)82-38-33-61-99(74-82)118(90-43-13-4-14-44-90,91-45-15-5-16-46-91)92-47-17-6-18-48-92)111-102(84-39-34-62-100(75-84)119(93-49-19-7-20-50-93,94-51-21-8-22-52-94)95-53-23-9-24-54-95)65-37-66-103(111)85-40-35-63-101(76-85)120(96-55-25-10-26-56-96,97-57-27-11-28-58-97)98-59-29-12-30-60-98/h4-80H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,33D,34D,35D,38D,39D,40D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,62D,63D,74D,75D,76D.
What are the key properties of [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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?
[3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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 has a molecular weight of 1645.55 g/mol, XLogP of 18.42, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2,6-bis[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-3-[3-[9-(4-tert-butyl-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 is sourced from PubChem (CID 171427024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).