1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium

C51H55N2+ — CID 122234543

IUPAC1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2N2C=[N+](c3c(-c4c(C)cc(C)cc4C)cccc3-c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C51H55N2/c1-30-21-34(5)46(35(6)22-30)42-15-13-16-43(47-36(7)23-31(2)24-37(47)8)50(42)52-19-20-53(29-52)51-44(48-38(9)25-32(3)26-39(48)10)17-14-18-45(51)49-40(11)27-33(4)28-41(49)12/h13-18,21-29H,19-20H2,1-12H3/q+1
InChIKeyJZVVUQVWAHURQJ-UHFFFAOYSA-N
MW696.01 g/mol
LogP13.25
Rot. Bonds6

About 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium

1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium (PubChem CID 122234543) has the molecular formula C51H55N2+ and a molecular weight of 696.01 g/mol. Its IUPAC name is 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium
PubChem CID122234543
Molecular FormulaC51H55N2+
Molecular Weight696.01 g/mol
Exact Mass695.44
IUPAC Name1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2N2C=[N+](c3c(-c4c(C)cc(C)cc4C)cccc3-c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C51H55N2/c1-30-21-34(5)46(35(6)22-30)42-15-13-16-43(47-36(7)23-31(2)24-37(47)8)50(42)52-19-20-53(29-52)51-44(48-38(9)25-32(3)26-39(48)10)17-14-18-45(51)49-40(11)27-33(4)28-41(49)12/h13-18,21-29H,19-20H2,1-12H3/q+1
InChIKeyJZVVUQVWAHURQJ-UHFFFAOYSA-N
XLogP13.25
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.01
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-bromo-2,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium
CID 11511196
1,3-bis(4-bromo-2,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium chloride
CID 11511195
CID 137158148
CID 137158148
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 134905872
CID 134905872
2-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137
bis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);nickel(2+)
CID 139137061
1,3-bis(2,6-dipropylphenyl)-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 86617852
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852
CID 6394929
CID 6394929
1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine
CID 139052837
1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
CID 71469337

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium (CID 122234543) is 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2N2C=[N+](c3c(-c4c(C)cc(C)cc4C)cccc3-c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium?
The InChIKey is JZVVUQVWAHURQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N2/c1-30-21-34(5)46(35(6)22-30)42-15-13-16-43(47-36(7)23-31(2)24-37(47)8)50(42)52-19-20-53(29-52)51-44(48-38(9)25-32(3)26-39(48)10)17-14-18-45(51)49-40(11)27-33(4)28-41(49)12/h13-18,21-29H,19-20H2,1-12H3/q+1.
What are the key properties of 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium?
1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 696.01 g/mol, XLogP of 13.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 122234543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).