N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate

C48H57F3InN3O3S — CID 139115279

IUPACN-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C(\c2ccccc2)c2cccc(/C(=N/c3cc(C(C)(C)C)ccc3C(C)(C)C)c3ccccc3)n2)c1.O=S(=O)([O-])C(F)(F)F.[InH2+]
InChIInChI=1S/C47H55N3.CHF3O3S.In.2H/c1-44(2,3)34-26-28-36(46(7,8)9)40(30-34)49-42(32-20-15-13-16-21-32)38-24-19-25-39(48-38)43(33-22-17-14-18-23-33)50-41-31-35(45(4,5)6)27-29-37(41)47(10,11)12;2-1(3,4)8(5,6)7;;;/h13-31H,1-12H3;(H,5,6,7);;;/q;;+1;;/p-1/b49-42+,50-43+;;;;
InChIKeyPUWGZFUAAIHCLB-FXYDQJJISA-M
MW927.88 g/mol
LogP11.74
Rot. Bonds6

About N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate

N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate (PubChem CID 139115279) has the molecular formula C48H57F3InN3O3S and a molecular weight of 927.88 g/mol. Its IUPAC name is N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate.

Molecular Properties

Compound NameN-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
PubChem CID139115279
Molecular FormulaC48H57F3InN3O3S
Molecular Weight927.88 g/mol
Exact Mass927.31
IUPAC NameN-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C(\c2ccccc2)c2cccc(/C(=N/c3cc(C(C)(C)C)ccc3C(C)(C)C)c3ccccc3)n2)c1.O=S(=O)([O-])C(F)(F)F.[InH2+]
InChIInChI=1S/C47H55N3.CHF3O3S.In.2H/c1-44(2,3)34-26-28-36(46(7,8)9)40(30-34)49-42(32-20-15-13-16-21-32)38-24-19-25-39(48-38)43(33-22-17-14-18-23-33)50-41-31-35(45(4,5)6)27-29-37(41)47(10,11)12;2-1(3,4)8(5,6)7;;;/h13-31H,1-12H3;(H,5,6,7);;;/q;;+1;;/p-1/b49-42+,50-43+;;;;
InChIKeyPUWGZFUAAIHCLB-FXYDQJJISA-M
XLogP11.74
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.88
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2,6-bis[2-[4-(2-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181646
1-Methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181648
1-Methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181654
N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
CID 139132664
Silver;bis(2,6-bis(2,4,6-trimethylphenyl)pyridine);trifluoromethanesulfonate
CID 139133704
silver;N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;toluene;trifluoromethanesulfonate
CID 139156626
silver;N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;pyridine;trifluoromethanesulfonate
CID 139158039
disilver;tris(but-2-yne);bis(N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine);bis(trifluoromethanesulfonate)
CID 139158041
silver;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trifluoromethanesulfonate
CID 139174829
3,6,9,10-Tetramethylacridin-10-ium;trifluoromethanesulfonate
CID 164678884
Trifluoromethanesulfonate;2,4,6-triphenyl-1-(1-phenylethyl)pyridin-1-ium
CID 166437031
4-(4-Fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate
CID 166437032

Frequently Asked Questions

What is the IUPAC name of N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate?
The IUPAC name of N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate (CID 139115279) is N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate.
What is the SMILES notation for N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate?
The canonical SMILES for N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate is CC(C)(C)c1ccc(C(C)(C)C)c(/N=C(\c2ccccc2)c2cccc(/C(=N/c3cc(C(C)(C)C)ccc3C(C)(C)C)c3ccccc3)n2)c1.O=S(=O)([O-])C(F)(F)F.[InH2+].
What is the InChIKey of N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate?
The InChIKey is PUWGZFUAAIHCLB-FXYDQJJISA-M. The full InChI is InChI=1S/C47H55N3.CHF3O3S.In.2H/c1-44(2,3)34-26-28-36(46(7,8)9)40(30-34)49-42(32-20-15-13-16-21-32)38-24-19-25-39(48-38)43(33-22-17-14-18-23-33)50-41-31-35(45(4,5)6)27-29-37(41)47(10,11)12;2-1(3,4)8(5,6)7;;;/h13-31H,1-12H3;(H,5,6,7);;;/q;;+1;;/p-1/b49-42+,50-43+;;;;.
What are the key properties of N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate?
N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate has a molecular weight of 927.88 g/mol, XLogP of 11.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate is sourced from PubChem (CID 139115279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).