bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride

C108H144Cl2N14 — CID 139125677

IUPACbis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/N=N/[N-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/N=N/[N-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-]
InChIInChI=1S/2C54H72N7.2ClH/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)58-29-30-59(50-43(35(5)6)23-18-24-44(50)36(7)8)53(58)55-57-56-54-60(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-61(54)52-47(39(13)14)27-20-28-48(52)40(15)16;;/h2*17-40H,1-16H3;2*1H/q2*+1;;/p-2
InChIKeyVCZOFWWVQSKWGJ-UHFFFAOYSA-L
MW1709.34 g/mol
LogP25.03
Rot. Bonds30

About bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride

bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride (PubChem CID 139125677) has the molecular formula C108H144Cl2N14 and a molecular weight of 1709.34 g/mol. Its IUPAC name is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride.

Molecular Properties

Compound Namebis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride
PubChem CID139125677
Molecular FormulaC108H144Cl2N14
Molecular Weight1709.34 g/mol
Exact Mass1707.11
IUPAC Namebis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/N=N/[N-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/N=N/[N-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-]
InChIInChI=1S/2C54H72N7.2ClH/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)58-29-30-59(50-43(35(5)6)23-18-24-44(50)36(7)8)53(58)55-57-56-54-60(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-61(54)52-47(39(13)14)27-20-28-48(52)40(15)16;;/h2*17-40H,1-16H3;2*1H/q2*+1;;/p-2
InChIKeyVCZOFWWVQSKWGJ-UHFFFAOYSA-L
XLogP25.03
TPSA112.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001709.34
LogP ≤ 525.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium
CID 46184868
3,3'-Methylenebis(1-(2,6-diisopropylphenyl)-3-imidazolium Bromide)
CID 78198750
1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride
CID 92132781
[{(IPr)PBr}2Br][BArF]
CID 139048860
[1,3-Bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]silylidenesilanide;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139124670
[1,3-Bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-methylsilylidene]silanide;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139124672
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate
CID 139125673
[1,3-Bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139149824
1,3-Bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139177680
[2-[[1,3-Bis[2,6-di(propan-2-yl)phenyl]-4-tris(2,3,4,5,6-pentafluorophenyl)boranuidylimidazol-1-ium-2-yl]diselanyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-3-ium-4-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 168343452
10,17,34,41-Tetraza-7,20,31,44-tetrazoniaundecacyclo[44.2.2.22,5.212,15.222,25.226,29.236,39.17,10.117,20.131,34.141,44]tetrahexaconta-1(49),2(64),3,5(63),7(62),8,12,14,18,20(59),22,24,26(56),27,29(55),31(54),32,36(53),37,39(52),42,44(51),46(50),47,57,60-hexacosaene tetrachloride
CID 172451899
11,18,36,43-Tetraza-8,21,33,46-tetrazoniaundecacyclo[46.2.2.23,6.213,16.223,26.228,31.238,41.18,11.118,21.133,36.143,46]hexahexaconta-1(50),3(66),4,6(65),8(64),9,13(63),14,16(62),19,21(61),23(60),24,26(59),28,30,33(56),34,38,40,44,46(53),48,51,54,57-hexacosaene tetrachloride
CID 172463600

Frequently Asked Questions

What is the IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride?
The IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride (CID 139125677) is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride.
What is the SMILES notation for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride?
The canonical SMILES for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/N=N/[N-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/N=N/[N-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-].
What is the InChIKey of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride?
The InChIKey is VCZOFWWVQSKWGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C54H72N7.2ClH/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)58-29-30-59(50-43(35(5)6)23-18-24-44(50)36(7)8)53(58)55-57-56-54-60(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-61(54)52-47(39(13)14)27-20-28-48(52)40(15)16;;/h2*17-40H,1-16H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride?
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride has a molecular weight of 1709.34 g/mol, XLogP of 25.03, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide) dichloride is sourced from PubChem (CID 139125677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).