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

C40H41F3InN3O3S — CID 139132664

IUPACN-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
SMILESCCc1cccc(CC)c1/N=C(\c1ccccc1)c1cccc(/C(=N/c2c(CC)cccc2CC)c2ccccc2)n1.O=S(=O)([O-])C(F)(F)F.[InH2+]
InChIInChI=1S/C39H39N3.CHF3O3S.In.2H/c1-5-28-22-15-23-29(6-2)36(28)41-38(32-18-11-9-12-19-32)34-26-17-27-35(40-34)39(33-20-13-10-14-21-33)42-37-30(7-3)24-16-25-31(37)8-4;2-1(3,4)8(5,6)7;;;/h9-27H,5-8H2,1-4H3;(H,5,6,7);;;/q;;+1;;/p-1/b41-38+,42-39+;;;;
InChIKeyRQUVVRWHJGNLGL-KYDFLBLMSA-M
MW815.67 g/mol
LogP8.80
Rot. Bonds10

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

N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate (PubChem CID 139132664) has the molecular formula C40H41F3InN3O3S and a molecular weight of 815.67 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
PubChem CID139132664
Molecular FormulaC40H41F3InN3O3S
Molecular Weight815.67 g/mol
Exact Mass815.19
IUPAC NameN-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
SMILESCCc1cccc(CC)c1/N=C(\c1ccccc1)c1cccc(/C(=N/c2c(CC)cccc2CC)c2ccccc2)n1.O=S(=O)([O-])C(F)(F)F.[InH2+]
InChIInChI=1S/C39H39N3.CHF3O3S.In.2H/c1-5-28-22-15-23-29(6-2)36(28)41-38(32-18-11-9-12-19-32)34-26-17-27-35(40-34)39(33-20-13-10-14-21-33)42-37-30(7-3)24-16-25-31(37)8-4;2-1(3,4)8(5,6)7;;;/h9-27H,5-8H2,1-4H3;(H,5,6,7);;;/q;;+1;;/p-1/b41-38+,42-39+;;;;
InChIKeyRQUVVRWHJGNLGL-KYDFLBLMSA-M
XLogP8.80
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.67
LogP ≤ 58.80
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-(2-Methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate
CID 12627137
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
2,6-Bis[1-(2,6-DI-I-propylphenylimino)ethyl]pyridine
CID 10930103
Fe(tpp)otf
CID 10930845
Cr(tpp)otf
CID 11205117
10-Methyl-9-phenyl-acridinium trifluoromethanesulphonate
CID 13416664
N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 11434856
9-Phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate
CID 13416660
9-Phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate
CID 13416662
9-Phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate
CID 13416663

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate?
The IUPAC name of N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate (CID 139132664) is N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate.
What is the SMILES notation for N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate?
The canonical SMILES for N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate is CCc1cccc(CC)c1/N=C(\c1ccccc1)c1cccc(/C(=N/c2c(CC)cccc2CC)c2ccccc2)n1.O=S(=O)([O-])C(F)(F)F.[InH2+].
What is the InChIKey of N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate?
The InChIKey is RQUVVRWHJGNLGL-KYDFLBLMSA-M. The full InChI is InChI=1S/C39H39N3.CHF3O3S.In.2H/c1-5-28-22-15-23-29(6-2)36(28)41-38(32-18-11-9-12-19-32)34-26-17-27-35(40-34)39(33-20-13-10-14-21-33)42-37-30(7-3)24-16-25-31(37)8-4;2-1(3,4)8(5,6)7;;;/h9-27H,5-8H2,1-4H3;(H,5,6,7);;;/q;;+1;;/p-1/b41-38+,42-39+;;;;.
What are the key properties of N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate?
N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate has a molecular weight of 815.67 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-1-[6-[N-(2,6-diethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate is sourced from PubChem (CID 139132664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).