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

C43H47BrN4 — CID 69491774

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

N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine (PubChem CID 69491774) has the molecular formula C43H47BrN4 and a molecular weight of 699.78 g/mol. Its IUPAC name is N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine.

Molecular Properties

• Compound Name: N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
• PubChem CID: 69491774
• Molecular Formula: C43H47BrN4
• Molecular Weight: 699.78 g/mol
• Exact Mass: 698.30
• IUPAC Name: N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
• SMILES: Cc1ccc(Br)c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)c1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1
• InChI: InChI=1S/C43H47BrN4/c1-26(2)35-20-31(21-36(27(3)4)42(35)47-24-33-14-10-12-18-45-33)40-30(9)16-17-39(44)41(40)32-22-37(28(5)6)43(38(23-32)29(7)8)48-25-34-15-11-13-19-46-34/h10-29H,1-9H3/b47-24+,48-25+
• InChIKey: YVCLNZVDZDDZSH-OJTRMHMOSA-N
• XLogP: 12.88
• TPSA: 50.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?

The IUPAC name of N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine (CID 69491774) is N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine.

What is the SMILES notation for N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?

The canonical SMILES for N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine is Cc1ccc(Br)c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)c1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1.

What is the InChIKey of N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?

The InChIKey is YVCLNZVDZDDZSH-OJTRMHMOSA-N. The full InChI is InChI=1S/C43H47BrN4/c1-26(2)35-20-31(21-36(27(3)4)42(35)47-24-33-14-10-12-18-45-33)40-30(9)16-17-39(44)41(40)32-22-37(28(5)6)43(38(23-32)29(7)8)48-25-34-15-11-13-19-46-34/h10-29H,1-9H3/b47-24+,48-25+.

What are the key properties of N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?

N-[4-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-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-[3-bromo-2-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-6-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 69491774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).