[(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate

C34H45F6N2P — CID 139074004

IUPAC[(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate
SMILESC/C(=C\C(=[NH+]/c1c(C(C)C)cccc1C(C)C)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C34H44N2.F6P/c1-22(2)28-17-13-18-29(23(3)4)33(28)35-26(9)21-32(27-15-11-10-12-16-27)36-34-30(24(5)6)19-14-20-31(34)25(7)8;1-7(2,3,4,5)6/h10-25,35H,1-9H3;/q;-1/p+1/b26-21+,36-32+;
InChIKeyQCESLIBKTKATKI-GORKELNMSA-O
MW626.71 g/mol
LogP11.78
Rot. Bonds9

About [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate

[(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate (PubChem CID 139074004) has the molecular formula C34H45F6N2P and a molecular weight of 626.71 g/mol. Its IUPAC name is [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate.

Molecular Properties

Compound Name[(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate
PubChem CID139074004
Molecular FormulaC34H45F6N2P
Molecular Weight626.71 g/mol
Exact Mass626.32
IUPAC Name[(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate
SMILESC/C(=C\C(=[NH+]/c1c(C(C)C)cccc1C(C)C)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C34H44N2.F6P/c1-22(2)28-17-13-18-29(23(3)4)33(28)35-26(9)21-32(27-15-11-10-12-16-27)36-34-30(24(5)6)19-14-20-31(34)25(7)8;1-7(2,3,4,5)6/h10-25,35H,1-9H3;/q;-1/p+1/b26-21+,36-32+;
InChIKeyQCESLIBKTKATKI-GORKELNMSA-O
XLogP11.78
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[2,6-di(propan-2-yl)anilino]prop-1-enyl]-triphenylphosphanium
CID 87626126
N-(1-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 102155026
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane
CID 11422682
(E)-2-N,4-N-bis[2,6-di(propan-2-yl)phenyl]pent-2-ene-2,4-diamine
CID 12981045
N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
CID 177499645
N-[1-[[2,6-di(propan-2-yl)phenyl]imino-diphenyl-λ5-phosphanyl]prop-1-en-2-yl]-2,6-di(propan-2-yl)aniline
CID 5242446
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
2-methyl-N-[(Z)-4-(2-methyl-6-propan-2-ylphenyl)iminopent-2-en-2-yl]-6-propan-2-ylaniline
CID 101126797
N,N-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 67447227
(2S)-N-[2,6-di(propan-2-yl)phenyl]-2-phenoxypropanamide
CID 8779154

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate?
The IUPAC name of [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate (CID 139074004) is [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate.
What is the SMILES notation for [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate?
The canonical SMILES for [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate is C/C(=C\C(=[NH+]/c1c(C(C)C)cccc1C(C)C)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate?
The InChIKey is QCESLIBKTKATKI-GORKELNMSA-O. The full InChI is InChI=1S/C34H44N2.F6P/c1-22(2)28-17-13-18-29(23(3)4)33(28)35-26(9)21-32(27-15-11-10-12-16-27)36-34-30(24(5)6)19-14-20-31(34)25(7)8;1-7(2,3,4,5)6/h10-25,35H,1-9H3;/q;-1/p+1/b26-21+,36-32+;.
What are the key properties of [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate?
[(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate has a molecular weight of 626.71 g/mol, XLogP of 11.78, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate is sourced from PubChem (CID 139074004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).