2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene

C37H50N2Ni — CID 139167024

About 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene

2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene (PubChem CID 139167024) has the molecular formula C37H50N2Ni and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene.

Molecular Properties

• Compound Name: 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene
• PubChem CID: 139167024
• Molecular Formula: C37H50N2Ni
• Molecular Weight: 581.51 g/mol
• Exact Mass: 580.33
• IUPAC Name: 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene
• SMILES: C/C=C\c1ccccc1.CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni]
• InChI: InChI=1S/C28H40N2.C9H10.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;1-2-6-9-7-4-3-5-8-9;/h11-20H,1-10H3;2-8H,1H3;/b29-21+,30-22+;6-2-
• InChIKey: XMNTYFCTUPNNEE-VSTUHLPHSA-N
• XLogP: 11.78
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene?

The IUPAC name of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene (CID 139167024) is 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene.

What is the SMILES notation for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene?

The canonical SMILES for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene is C/C=C\c1ccccc1.CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni].

What is the InChIKey of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene?

The InChIKey is XMNTYFCTUPNNEE-VSTUHLPHSA-N. The full InChI is InChI=1S/C28H40N2.C9H10.Ni/c1-17(2)23-13-11-14-24(18(3)4)27(23)29-21(9)22(10)30-28-25(19(5)6)15-12-16-26(28)20(7)8;1-2-6-9-7-4-3-5-8-9;/h11-20H,1-10H3;2-8H,1H3;/b29-21+,30-22+;6-2-;.

What are the key properties of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene?

2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene has a molecular weight of 581.51 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 139167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).