N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine

C35H31BrN4 — CID 69492941

IUPACN-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine
SMILESCc1cc(-c2c(C)ccc(Br)c2-c2cc(C)c(/N=C/c3ccccn3)c(C)c2)cc(C)c1/N=C/c1ccccn1
InChIInChI=1S/C35H31BrN4/c1-22-12-13-31(36)33(28-18-25(4)35(26(5)19-28)40-21-30-11-7-9-15-38-30)32(22)27-16-23(2)34(24(3)17-27)39-20-29-10-6-8-14-37-29/h6-21H,1-5H3/b39-20+,40-21+
InChIKeyMRYAROWOOULIQH-YXNBOGOQSA-N
MW587.57 g/mol
LogP9.62
Rot. Bonds6

About N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine

N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine (PubChem CID 69492941) has the molecular formula C35H31BrN4 and a molecular weight of 587.57 g/mol. Its IUPAC name is N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine.

Molecular Properties

Compound NameN-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine
PubChem CID69492941
Molecular FormulaC35H31BrN4
Molecular Weight587.57 g/mol
Exact Mass586.17
IUPAC NameN-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine
SMILESCc1cc(-c2c(C)ccc(Br)c2-c2cc(C)c(/N=C/c3ccccn3)c(C)c2)cc(C)c1/N=C/c1ccccn1
InChIInChI=1S/C35H31BrN4/c1-22-12-13-31(36)33(28-18-25(4)35(26(5)19-28)40-21-30-11-7-9-15-38-30)32(22)27-16-23(2)34(24(3)17-27)39-20-29-10-6-8-14-37-29/h6-21H,1-5H3/b39-20+,40-21+
InChIKeyMRYAROWOOULIQH-YXNBOGOQSA-N
XLogP9.62
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 59.62
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-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine?
The IUPAC name of N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine (CID 69492941) is N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine.
What is the SMILES notation for N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine?
The canonical SMILES for N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine is Cc1cc(-c2c(C)ccc(Br)c2-c2cc(C)c(/N=C/c3ccccn3)c(C)c2)cc(C)c1/N=C/c1ccccn1.
What is the InChIKey of N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine?
The InChIKey is MRYAROWOOULIQH-YXNBOGOQSA-N. The full InChI is InChI=1S/C35H31BrN4/c1-22-12-13-31(36)33(28-18-25(4)35(26(5)19-28)40-21-30-11-7-9-15-38-30)32(22)27-16-23(2)34(24(3)17-27)39-20-29-10-6-8-14-37-29/h6-21H,1-5H3/b39-20+,40-21+.
What are the key properties of N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine?
N-[4-[3-bromo-2-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine has a molecular weight of 587.57 g/mol, XLogP of 9.62, 6 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-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 69492941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).