N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline

C48H59AlN2OSn — CID 177482552

IUPACN-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline
SMILESC/C(=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)N(c1c(C(C)C)cccc1C(C)C)[Al](C)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H41N2.3C6H5.CH3.Al.O.Sn/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;3*1-2-4-6-5-3-1;;;;/h11-21H,1-10H3;3*1-5H;1H3;;;/q-1;;;;;+1;;/b22-17+,31-23+;;;;;;;
InChIKeyBQYJNXOTVVSVFY-AUGQJIKNSA-N
MW825.71 g/mol
LogP11.48
Rot. Bonds14

About N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline

N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline (PubChem CID 177482552) has the molecular formula C48H59AlN2OSn and a molecular weight of 825.71 g/mol. Its IUPAC name is N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline
PubChem CID177482552
Molecular FormulaC48H59AlN2OSn
Molecular Weight825.71 g/mol
Exact Mass826.35
IUPAC NameN-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline
SMILESC/C(=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)N(c1c(C(C)C)cccc1C(C)C)[Al](C)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H41N2.3C6H5.CH3.Al.O.Sn/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;3*1-2-4-6-5-3-1;;;;/h11-21H,1-10H3;3*1-5H;1H3;;;/q-1;;;;;+1;;/b22-17+,31-23+;;;;;;;
InChIKeyBQYJNXOTVVSVFY-AUGQJIKNSA-N
XLogP11.48
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.71
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 139137651
CID 139137651
CID 177433893
CID 177433893
1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
CID 162408249
bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
CID 139130538
CID 139115129
CID 139115129
tetramagnesium;tetrakis([2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide);toluene;tetraiodide
CID 139088211
CID 139161054
CID 139161054
2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol
CID 139158905
CID 177454667
CID 177454667
copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;pyridine
CID 139133313
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147
[2,6-di(propan-2-yl)phenyl]-[(E)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide
CID 177489301

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline (CID 177482552) is N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline is C/C(=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)N(c1c(C(C)C)cccc1C(C)C)[Al](C)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is BQYJNXOTVVSVFY-AUGQJIKNSA-N. The full InChI is InChI=1S/C29H41N2.3C6H5.CH3.Al.O.Sn/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;3*1-2-4-6-5-3-1;;;;/h11-21H,1-10H3;3*1-5H;1H3;;;/q-1;;;;;+1;;/b22-17+,31-23+;;;;;;;.
What are the key properties of N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline?
N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 825.71 g/mol, XLogP of 11.48, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-N-[methyl(triphenylstannyloxy)alumanyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 177482552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).