[18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C81H67N4OSi+ — CID 168782302

IUPAC[18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
SMILES[2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)-c2cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c2-[n+]2cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C81H67N4OSi/c1-54-44-45-82-77(46-54)85-74-38-20-19-34-69(74)70-42-40-60(51-76(70)85)86-59-25-21-24-58(50-59)83-53-84-78-65(55-47-56(80(2,3)4)49-57(48-55)81(5,6)7)35-22-36-72(78)73-52-64(41-43-68(73)66-32-17-18-33-67(66)71-37-23-39-75(83)79(71)84)87(61-26-11-8-12-27-61,62-28-13-9-14-29-62)63-30-15-10-16-31-63/h8-53H,1-7H3/q+1/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,26D,27D,28D,29D,30D,31D
InChIKeyXWQNFAUZIMFUFX-KVKBVKHISA-N
MW1158.65 g/mol
LogP17.45
Rot. Bonds10

About [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 168782302) has the molecular formula C81H67N4OSi+ and a molecular weight of 1158.65 g/mol. Its IUPAC name is [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

Compound Name[18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
PubChem CID168782302
Molecular FormulaC81H67N4OSi+
Molecular Weight1158.65 g/mol
Exact Mass1157.62
IUPAC Name[18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
SMILES[2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)-c2cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c2-[n+]2cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C81H67N4OSi/c1-54-44-45-82-77(46-54)85-74-38-20-19-34-69(74)70-42-40-60(51-76(70)85)86-59-25-21-24-58(50-59)83-53-84-78-65(55-47-56(80(2,3)4)49-57(48-55)81(5,6)7)35-22-36-72(78)73-52-64(41-43-68(73)66-32-17-18-33-67(66)71-37-23-39-75(83)79(71)84)87(61-26-11-8-12-27-61,62-28-13-9-14-29-62)63-30-15-10-16-31-63/h8-53H,1-7H3/q+1/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,26D,27D,28D,29D,30D,31D
InChIKeyXWQNFAUZIMFUFX-KVKBVKHISA-N
XLogP17.45
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.65
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane with MolForge

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Related Compounds

[3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 168782427
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
25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene
CID 168782462
22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-(9-phenylfluoren-9-yl)phenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene
CID 177303564
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole
CID 171609341
[1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426653
CID 171046544
CID 171046544
[3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-tert-butyl-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzimidazol-1-ium-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426829
[3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 171426510
CID 164733886
CID 164733886
CID 171046778
CID 171046778
CID 171047020
CID 171047020

Frequently Asked Questions

What is the IUPAC name of [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?
The IUPAC name of [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 168782302) is [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.
What is the SMILES notation for [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?
The canonical SMILES for [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)-c2cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c2-[n+]2cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?
The InChIKey is XWQNFAUZIMFUFX-KVKBVKHISA-N. The full InChI is InChI=1S/C81H67N4OSi/c1-54-44-45-82-77(46-54)85-74-38-20-19-34-69(74)70-42-40-60(51-76(70)85)86-59-25-21-24-58(50-59)83-53-84-78-65(55-47-56(80(2,3)4)49-57(48-55)81(5,6)7)35-22-36-72(78)73-52-64(41-43-68(73)66-32-17-18-33-67(66)71-37-23-39-75(83)79(71)84)87(61-26-11-8-12-27-61,62-28-13-9-14-29-62)63-30-15-10-16-31-63/h8-53H,1-7H3/q+1/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,26D,27D,28D,29D,30D,31D.
What are the key properties of [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?
[18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1158.65 g/mol, XLogP of 17.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [18-(3,5-ditert-butylphenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 168782302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).