N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine

C37H35BrN4 — CID 69492765

IUPACN-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine
SMILESCc1cc(-c2c(C)ccc(Br)c2-c2cc(C)c(/N=C/Cc3ccccn3)c(C)c2)cc(C)c1/N=C/Cc1ccccn1
InChIInChI=1S/C37H35BrN4/c1-24-12-13-33(38)35(30-22-27(4)37(28(5)23-30)42-19-15-32-11-7-9-17-40-32)34(24)29-20-25(2)36(26(3)21-29)41-18-14-31-10-6-8-16-39-31/h6-13,16-23H,14-15H2,1-5H3/b41-18+,42-19+
InChIKeyHXBZLYHEVIRENJ-AJPKCLDVSA-N
MW615.62 g/mol
LogP10.01
Rot. Bonds8

About N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine

N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine (PubChem CID 69492765) has the molecular formula C37H35BrN4 and a molecular weight of 615.62 g/mol. Its IUPAC name is N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine.

Molecular Properties

Compound NameN-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine
PubChem CID69492765
Molecular FormulaC37H35BrN4
Molecular Weight615.62 g/mol
Exact Mass614.20
IUPAC NameN-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine
SMILESCc1cc(-c2c(C)ccc(Br)c2-c2cc(C)c(/N=C/Cc3ccccn3)c(C)c2)cc(C)c1/N=C/Cc1ccccn1
InChIInChI=1S/C37H35BrN4/c1-24-12-13-33(38)35(30-22-27(4)37(28(5)23-30)42-19-15-32-11-7-9-17-40-32)34(24)29-20-25(2)36(26(3)21-29)41-18-14-31-10-6-8-16-39-31/h6-13,16-23H,14-15H2,1-5H3/b41-18+,42-19+
InChIKeyHXBZLYHEVIRENJ-AJPKCLDVSA-N
XLogP10.01
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine?
The IUPAC name of N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine (CID 69492765) is N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine.
What is the SMILES notation for N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine?
The canonical SMILES for N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine is Cc1cc(-c2c(C)ccc(Br)c2-c2cc(C)c(/N=C/Cc3ccccn3)c(C)c2)cc(C)c1/N=C/Cc1ccccn1.
What is the InChIKey of N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine?
The InChIKey is HXBZLYHEVIRENJ-AJPKCLDVSA-N. The full InChI is InChI=1S/C37H35BrN4/c1-24-12-13-33(38)35(30-22-27(4)37(28(5)23-30)42-19-15-32-11-7-9-17-40-32)34(24)29-20-25(2)36(26(3)21-29)41-18-14-31-10-6-8-16-39-31/h6-13,16-23H,14-15H2,1-5H3/b41-18+,42-19+.
What are the key properties of N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine?
N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine has a molecular weight of 615.62 g/mol, XLogP of 10.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-bromo-2-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine is sourced from PubChem (CID 69492765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).