acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide

C31H41CuF3N3 — CID 139152919

About acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide

acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide (PubChem CID 139152919) has the molecular formula C31H41CuF3N3 and a molecular weight of 576.23 g/mol. Its IUPAC name is acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide.

Molecular Properties

• Compound Name: acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide
• PubChem CID: 139152919
• Molecular Formula: C31H41CuF3N3
• Molecular Weight: 576.23 g/mol
• Exact Mass: 575.25
• IUPAC Name: acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide
• SMILES: CC#N.CC(/C=C(\[N-]c1c(C(C)C)cccc1C(C)C)C(F)(F)F)=N\c1c(C(C)C)cccc1C(C)C.[Cu+]
• InChI: InChI=1S/C29H38F3N2.C2H3N.Cu/c1-17(2)22-12-10-13-23(18(3)4)27(22)33-21(9)16-26(29(30,31)32)34-28-24(19(5)6)14-11-15-25(28)20(7)8;1-2-3;/h10-20H,1-9H3;1H3;/q-1;;+1/b26-16-,33-21+
• InChIKey: MJPUPMLWTBSNKD-YCSAFAMNSA-N
• XLogP: 10.95
• TPSA: 50.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.23
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide?

The IUPAC name of acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide (CID 139152919) is acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide.

What is the SMILES notation for acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide?

The canonical SMILES for acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide is CC#N.CC(/C=C(\[N-]c1c(C(C)C)cccc1C(C)C)C(F)(F)F)=N\c1c(C(C)C)cccc1C(C)C.[Cu+].

What is the InChIKey of acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide?

The InChIKey is MJPUPMLWTBSNKD-YCSAFAMNSA-N. The full InChI is InChI=1S/C29H38F3N2.C2H3N.Cu/c1-17(2)22-12-10-13-23(18(3)4)27(22)33-21(9)16-26(29(30,31)32)34-28-24(19(5)6)14-11-15-25(28)20(7)8;1-2-3;/h10-20H,1-9H3;1H3;/q-1;;+1/b26-16-,33-21+;;.

What are the key properties of acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide?

acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide has a molecular weight of 576.23 g/mol, XLogP of 10.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide is sourced from PubChem (CID 139152919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).