N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine

C43H47BrN4 — CID 69491775

IUPACN-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
SMILESCc1c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(Br)cc1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1
InChIInChI=1S/C43H47BrN4/c1-26(2)36-18-31(19-37(27(3)4)42(36)47-24-34-14-10-12-16-45-34)40-22-33(44)23-41(30(40)9)32-20-38(28(5)6)43(39(21-32)29(7)8)48-25-35-15-11-13-17-46-35/h10-29H,1-9H3/b47-24+,48-25+
InChIKeyPKJAKXCLBSHDJC-OJTRMHMOSA-N
MW699.78 g/mol
LogP12.88
Rot. Bonds10

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

N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine (PubChem CID 69491775) has the molecular formula C43H47BrN4 and a molecular weight of 699.78 g/mol. Its IUPAC name is N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine.

Molecular Properties

Compound NameN-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
PubChem CID69491775
Molecular FormulaC43H47BrN4
Molecular Weight699.78 g/mol
Exact Mass698.30
IUPAC NameN-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
SMILESCc1c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(Br)cc1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1
InChIInChI=1S/C43H47BrN4/c1-26(2)36-18-31(19-37(27(3)4)42(36)47-24-34-14-10-12-16-45-34)40-22-33(44)23-41(30(40)9)32-20-38(28(5)6)43(39(21-32)29(7)8)48-25-35-15-11-13-17-46-35/h10-29H,1-9H3/b47-24+,48-25+
InChIKeyPKJAKXCLBSHDJC-OJTRMHMOSA-N
XLogP12.88
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 512.88
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-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?
The IUPAC name of N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine (CID 69491775) is N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine.
What is the SMILES notation for N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?
The canonical SMILES for N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine is Cc1c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(Br)cc1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1.
What is the InChIKey of N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?
The InChIKey is PKJAKXCLBSHDJC-OJTRMHMOSA-N. The full InChI is InChI=1S/C43H47BrN4/c1-26(2)36-18-31(19-37(27(3)4)42(36)47-24-34-14-10-12-16-45-34)40-22-33(44)23-41(30(40)9)32-20-38(28(5)6)43(39(21-32)29(7)8)48-25-35-15-11-13-17-46-35/h10-29H,1-9H3/b47-24+,48-25+.
What are the key properties of N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?
N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine has a molecular weight of 699.78 g/mol, XLogP of 12.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 69491775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).