CID 135424911

C23H35BrN3NiO — CID 135424911

IUPAC—
SMILESCC(C)N1[C]N(CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C=C1.[Ni]Br
InChIInChI=1S/C23H35N3O.BrH.Ni/c1-17(2)26-12-11-25(16-26)10-9-24-15-18-13-19(22(3,4)5)14-20(21(18)27)23(6,7)8;;/h11-15,17,27H,9-10H2,1-8H3;1H;/q;;+1/p-1/b24-15+;;
InChIKeyLZFOSPWDGWHMKA-PCLWTAJYSA-M
MW508.15 g/mol
LogP5.74
Rot. Bonds5

About CID 135424911

CID 135424911 (PubChem CID 135424911) has the molecular formula C23H35BrN3NiO and a molecular weight of 508.15 g/mol.

Molecular Properties

Compound NameCID 135424911
PubChem CID135424911
Molecular FormulaC23H35BrN3NiO
Molecular Weight508.15 g/mol
Exact Mass506.13
IUPAC Name—
SMILESCC(C)N1[C]N(CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C=C1.[Ni]Br
InChIInChI=1S/C23H35N3O.BrH.Ni/c1-17(2)26-12-11-25(16-26)10-9-24-15-18-13-19(22(3,4)5)14-20(21(18)27)23(6,7)8;;/h11-15,17,27H,9-10H2,1-8H3;1H;/q;;+1/p-1/b24-15+;;
InChIKeyLZFOSPWDGWHMKA-PCLWTAJYSA-M
XLogP5.74
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.15
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
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2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
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2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
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CID 173199978
CID 173199978
2-tert-butyl-6-[2-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
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4-butan-2-yl-2-[3-[(5-butan-2-yl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-6-tert-butylphenol
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2-tert-butyl-6-[2-[(3-tert-butyl-2-hydroxy-5-iodophenyl)methylideneamino]ethyliminomethyl]-4-iodophenol
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Frequently Asked Questions

What is the IUPAC name of CID 135424911?
The IUPAC name of CID 135424911 (CID 135424911) is not available.
What is the SMILES notation for CID 135424911?
The canonical SMILES for CID 135424911 is CC(C)N1[C]N(CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C=C1.[Ni]Br.
What is the InChIKey of CID 135424911?
The InChIKey is LZFOSPWDGWHMKA-PCLWTAJYSA-M. The full InChI is InChI=1S/C23H35N3O.BrH.Ni/c1-17(2)26-12-11-25(16-26)10-9-24-15-18-13-19(22(3,4)5)14-20(21(18)27)23(6,7)8;;/h11-15,17,27H,9-10H2,1-8H3;1H;/q;;+1/p-1/b24-15+;;.
What are the key properties of CID 135424911?
CID 135424911 has a molecular weight of 508.15 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135424911 is sourced from PubChem (CID 135424911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).