1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium

C65H77N6+3 — CID 123476533

IUPAC1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium
SMILESCc1cc(C)c([N+]2=CN(c3c(C)cc(CCc4cc(C)c(-n5cc[n+](-c6c(C)cc(Cc7ccc(-[n+]8ccn(-c9ccccc9C(C)(C)C)c8)c(C(C)(C)C)c7)cc6C)c5)c(C)c4)cc3C)CC2)c(C)c1
InChIInChI=1S/C65H77N6/c1-43-30-44(2)60(45(3)31-43)68-26-27-69(41-68)61-46(4)32-52(33-47(61)5)20-21-53-34-48(6)62(49(7)35-53)70-28-29-71(42-70)63-50(8)36-55(37-51(63)9)38-54-22-23-59(57(39-54)65(13,14)15)67-25-24-66(40-67)58-19-17-16-18-56(58)64(10,11)12/h16-19,22-25,28-37,39-42H,20-21,26-27,38H2,1-15H3/q+3
InChIKeyTXLBNHPPXRYEDO-UHFFFAOYSA-N
MW942.37 g/mol
LogP13.76
Rot. Bonds11

About 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium

1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium (PubChem CID 123476533) has the molecular formula C65H77N6+3 and a molecular weight of 942.37 g/mol. Its IUPAC name is 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium
PubChem CID123476533
Molecular FormulaC65H77N6+3
Molecular Weight942.37 g/mol
Exact Mass941.62
IUPAC Name1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium
SMILESCc1cc(C)c([N+]2=CN(c3c(C)cc(CCc4cc(C)c(-n5cc[n+](-c6c(C)cc(Cc7ccc(-[n+]8ccn(-c9ccccc9C(C)(C)C)c8)c(C(C)(C)C)c7)cc6C)c5)c(C)c4)cc3C)CC2)c(C)c1
InChIInChI=1S/C65H77N6/c1-43-30-44(2)60(45(3)31-43)68-26-27-69(41-68)61-46(4)32-52(33-47(61)5)20-21-53-34-48(6)62(49(7)35-53)70-28-29-71(42-70)63-50(8)36-55(37-51(63)9)38-54-22-23-59(57(39-54)65(13,14)15)67-25-24-66(40-67)58-19-17-16-18-56(58)64(10,11)12/h16-19,22-25,28-37,39-42H,20-21,26-27,38H2,1-15H3/q+3
InChIKeyTXLBNHPPXRYEDO-UHFFFAOYSA-N
XLogP13.76
TPSA23.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.37
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium?
The IUPAC name of 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium (CID 123476533) is 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium.
What is the SMILES notation for 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium?
The canonical SMILES for 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium is Cc1cc(C)c([N+]2=CN(c3c(C)cc(CCc4cc(C)c(-n5cc[n+](-c6c(C)cc(Cc7ccc(-[n+]8ccn(-c9ccccc9C(C)(C)C)c8)c(C(C)(C)C)c7)cc6C)c5)c(C)c4)cc3C)CC2)c(C)c1.
What is the InChIKey of 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium?
The InChIKey is TXLBNHPPXRYEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H77N6/c1-43-30-44(2)60(45(3)31-43)68-26-27-69(41-68)61-46(4)32-52(33-47(61)5)20-21-53-34-48(6)62(49(7)35-53)70-28-29-71(42-70)63-50(8)36-55(37-51(63)9)38-54-22-23-59(57(39-54)65(13,14)15)67-25-24-66(40-67)58-19-17-16-18-56(58)64(10,11)12/h16-19,22-25,28-37,39-42H,20-21,26-27,38H2,1-15H3/q+3.
What are the key properties of 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium?
1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium has a molecular weight of 942.37 g/mol, XLogP of 13.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-tert-butyl-4-[3-(2-tert-butylphenyl)imidazol-1-ium-1-yl]phenyl]methyl]-2,6-dimethylphenyl]-3-[4-[2-[3,5-dimethyl-4-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium-1-yl]phenyl]ethyl]-2,6-dimethylphenyl]imidazol-1-ium is sourced from PubChem (CID 123476533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).