CID 102466319

C27H43AlN2O- — CID 102466319

IUPAC—
SMILESCC(=N\c1c(C(C)C)cccc1C(C)C)/C([O-])=N/c1c(C(C)C)cccc1C(C)C.[Al].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H38N2O.Al.3H2/c1-16(2)21-12-10-13-22(17(3)4)25(21)28-20(9)27(30)29-26-23(18(5)6)14-11-15-24(26)19(7)8;;;;/h10-19H,1-9H3,(H,29,30);;3*1H/p-1/b28-20+;;;;
InChIKeyPNJXLANUWYWMRL-MXWPNOACSA-M
MW438.64 g/mol
LogP7.72
Rot. Bonds7

About CID 102466319

CID 102466319 (PubChem CID 102466319) has the molecular formula C27H43AlN2O- and a molecular weight of 438.64 g/mol.

Molecular Properties

Compound NameCID 102466319
PubChem CID102466319
Molecular FormulaC27H43AlN2O-
Molecular Weight438.64 g/mol
Exact Mass438.32
IUPAC Name—
SMILESCC(=N\c1c(C(C)C)cccc1C(C)C)/C([O-])=N/c1c(C(C)C)cccc1C(C)C.[Al].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H38N2O.Al.3H2/c1-16(2)21-12-10-13-22(17(3)4)25(21)28-20(9)27(30)29-26-23(18(5)6)14-11-15-24(26)19(7)8;;;;/h10-19H,1-9H3,(H,29,30);;3*1H/p-1/b28-20+;;;;
InChIKeyPNJXLANUWYWMRL-MXWPNOACSA-M
XLogP7.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147
bis(dibromopalladium);3-N-[2,6-di(propan-2-yl)phenyl]-2-N-[4-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]-2,3,5,6-tetramethylphenyl]butane-2,3-diimine
CID 20750698
bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
CID 139130538
2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
[2,6-di(propan-2-yl)phenyl]-[3-[2,6-di(propan-2-yl)phenyl]iminobut-1-en-2-yl]azanide
CID 23523221
N-(2-methyl-6-propan-2-ylphenyl)propan-2-imine
CID 123174070
N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline
CID 162409250
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene
CID 139167024
N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
CID 139133966

Frequently Asked Questions

What is the IUPAC name of CID 102466319?
The IUPAC name of CID 102466319 (CID 102466319) is not available.
What is the SMILES notation for CID 102466319?
The canonical SMILES for CID 102466319 is CC(=N\c1c(C(C)C)cccc1C(C)C)/C([O-])=N/c1c(C(C)C)cccc1C(C)C.[Al].[H][H].[H][H].[H][H].
What is the InChIKey of CID 102466319?
The InChIKey is PNJXLANUWYWMRL-MXWPNOACSA-M. The full InChI is InChI=1S/C27H38N2O.Al.3H2/c1-16(2)21-12-10-13-22(17(3)4)25(21)28-20(9)27(30)29-26-23(18(5)6)14-11-15-24(26)19(7)8;;;;/h10-19H,1-9H3,(H,29,30);;3*1H/p-1/b28-20+;;;;.
What are the key properties of CID 102466319?
CID 102466319 has a molecular weight of 438.64 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102466319 is sourced from PubChem (CID 102466319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).