10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole

C62H51N4OS+ — CID 176781783

IUPAC10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccc7sc8ccccc8c7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C62H51N4OS/c1-61(2,3)42-32-33-63-57(36-42)66-54-38-46(28-29-47(54)48-30-31-56-58(60(48)66)49-24-13-16-27-55(49)68-56)67-45-23-17-22-44(37-45)64-39-65(53-26-15-14-25-52(53)64)59-50(40-18-9-7-10-19-40)34-43(62(4,5)6)35-51(59)41-20-11-8-12-21-41/h7-39H,1-6H3/q+1/i7D,8D,9D,10D,11D,12D,18D,19D,20D,21D
InChIKeyXUBLBEMHSKJIGE-SJKKTSMNSA-N
MW910.25 g/mol
LogP16.49
Rot. Bonds7

About 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole

10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 176781783) has the molecular formula C62H51N4OS+ and a molecular weight of 910.25 g/mol. Its IUPAC name is 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID176781783
Molecular FormulaC62H51N4OS+
Molecular Weight910.25 g/mol
Exact Mass909.44
IUPAC Name10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccc7sc8ccccc8c7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C62H51N4OS/c1-61(2,3)42-32-33-63-57(36-42)66-54-38-46(28-29-47(54)48-30-31-56-58(60(48)66)49-24-13-16-27-55(49)68-56)67-45-23-17-22-44(37-45)64-39-65(53-26-15-14-25-52(53)64)59-50(40-18-9-7-10-19-40)34-43(62(4,5)6)35-51(59)41-20-11-8-12-21-41/h7-39H,1-6H3/q+1/i7D,8D,9D,10D,11D,12D,18D,19D,20D,21D
InChIKeyXUBLBEMHSKJIGE-SJKKTSMNSA-N
XLogP16.49
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.25
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

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
3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
CID 176783899
[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane
CID 162782001
10-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176783090
10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176782568
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
2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazol-9-yl]-1,3-benzothiazole
CID 167345789
2-[3-[3-[4-tert-butyl-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-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 171428278
4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene
CID 177078222
6-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-bis(trideuteriomethyl)indolo[2,3-b]carbazole
CID 166006794
12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176783055
12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782083

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole (CID 176781783) is 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cccc(Oc4ccc5c6ccc7sc8ccccc8c7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].
What is the InChIKey of 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is XUBLBEMHSKJIGE-SJKKTSMNSA-N. The full InChI is InChI=1S/C62H51N4OS/c1-61(2,3)42-32-33-63-57(36-42)66-54-38-46(28-29-47(54)48-30-31-56-58(60(48)66)49-24-13-16-27-55(49)68-56)67-45-23-17-22-44(37-45)64-39-65(53-26-15-14-25-52(53)64)59-50(40-18-9-7-10-19-40)34-43(62(4,5)6)35-51(59)41-20-11-8-12-21-41/h7-39H,1-6H3/q+1/i7D,8D,9D,10D,11D,12D,18D,19D,20D,21D.
What are the key properties of 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole?
10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 910.25 g/mol, XLogP of 16.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 176781783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).