N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine

C38H46N4 — CID 68749083

About N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine

N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine (PubChem CID 68749083) has the molecular formula C38H46N4 and a molecular weight of 558.81 g/mol. Its IUPAC name is N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine.

Molecular Properties

• Compound Name: N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine
• PubChem CID: 68749083
• Molecular Formula: C38H46N4
• Molecular Weight: 558.81 g/mol
• Exact Mass: 558.37
• IUPAC Name: N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine
• SMILES: CC(C)c1cc(-c2cc(C(C)C)c(/N=C/Cc3ccccn3)c(C(C)C)c2)cc(C(C)C)c1/N=C/Cc1ccccn1
• InChI: InChI=1S/C38H46N4/c1-25(2)33-21-29(22-34(26(3)4)37(33)41-19-15-31-13-9-11-17-39-31)30-23-35(27(5)6)38(36(24-30)28(7)8)42-20-16-32-14-10-12-18-40-32/h9-14,17-28H,15-16H2,1-8H3/b41-19+,42-20+
• InChIKey: HNCZPBJJQMOPSO-UQEDWYDKSA-N
• XLogP: 10.53
• TPSA: 50.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.81
LogP ≤ 5	10.53
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-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine?

The IUPAC name of N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine (CID 68749083) is N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine.

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

The canonical SMILES for N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine is CC(C)c1cc(-c2cc(C(C)C)c(/N=C/Cc3ccccn3)c(C(C)C)c2)cc(C(C)C)c1/N=C/Cc1ccccn1.

What is the InChIKey of N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine?

The InChIKey is HNCZPBJJQMOPSO-UQEDWYDKSA-N. The full InChI is InChI=1S/C38H46N4/c1-25(2)33-21-29(22-34(26(3)4)37(33)41-19-15-31-13-9-11-17-39-31)30-23-35(27(5)6)38(36(24-30)28(7)8)42-20-16-32-14-10-12-18-40-32/h9-14,17-28H,15-16H2,1-8H3/b41-19+,42-20+.

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

N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine has a molecular weight of 558.81 g/mol, XLogP of 10.53, 11 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-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine is sourced from PubChem (CID 68749083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).