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

C37H44N4 — CID 68745734

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

N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine (PubChem CID 68745734) has the molecular formula C37H44N4 and a molecular weight of 544.79 g/mol. Its IUPAC name is N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine.

Molecular Properties

• Compound Name: N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
• PubChem CID: 68745734
• Molecular Formula: C37H44N4
• Molecular Weight: 544.79 g/mol
• Exact Mass: 544.36
• IUPAC Name: N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
• SMILES: CC(C)c1cc(Cc2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(C(C)C)c1/N=C/c1ccccn1
• InChI: InChI=1S/C37H44N4/c1-24(2)32-18-28(19-33(25(3)4)36(32)40-22-30-13-9-11-15-38-30)17-29-20-34(26(5)6)37(35(21-29)27(7)8)41-23-31-14-10-12-16-39-31/h9-16,18-27H,17H2,1-8H3/b40-22+,41-23+
• InChIKey: NDRSJEHGDHIUDS-SKPVJXRPSA-N
• XLogP: 10.06
• TPSA: 50.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	10.06
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-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine?

The IUPAC name of N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine (CID 68745734) is N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine.

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

The canonical SMILES for N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine is CC(C)c1cc(Cc2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(C(C)C)c1/N=C/c1ccccn1.

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

The InChIKey is NDRSJEHGDHIUDS-SKPVJXRPSA-N. The full InChI is InChI=1S/C37H44N4/c1-24(2)32-18-28(19-33(25(3)4)36(32)40-22-30-13-9-11-15-38-30)17-29-20-34(26(5)6)37(35(21-29)27(7)8)41-23-31-14-10-12-16-39-31/h9-16,18-27H,17H2,1-8H3/b40-22+,41-23+.

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

N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine has a molecular weight of 544.79 g/mol, XLogP of 10.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 68745734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).