bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene

C63H88N4Ni2 — CID 139138147

About bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene

bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene (PubChem CID 139138147) has the molecular formula C63H88N4Ni2 and a molecular weight of 1018.81 g/mol. Its IUPAC name is bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene.

Molecular Properties

• Compound Name: bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
• PubChem CID: 139138147
• Molecular Formula: C63H88N4Ni2
• Molecular Weight: 1018.81 g/mol
• Exact Mass: 1016.57
• IUPAC Name: bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
• SMILES: CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.Cc1ccccc1.[Ni].[Ni]
• InChI: InChI=1S/2C28H40N2.C7H8.2Ni/c2*1-17(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;1-7-5-3-2-4-6-7;;/h2*11-20H,1-10H3;2-6H,1H3;;/b2*29-21+,30-22+
• InChIKey: IGRWPJKKOCGNIP-XLNMOQJTSA-N
• XLogP: 20.12
• TPSA: 49.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.81
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene?

The IUPAC name of bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene (CID 139138147) is bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene.

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

The canonical SMILES for bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene is CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.CC(=N\c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.Cc1ccccc1.[Ni].[Ni].

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

The InChIKey is IGRWPJKKOCGNIP-XLNMOQJTSA-N. The full InChI is InChI=1S/2C28H40N2.C7H8.2Ni/c2*1-17(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;1-7-5-3-2-4-6-7;;/h2*11-20H,1-10H3;2-6H,1H3;;/b2*29-21+,30-22+;;;.

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

bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene has a molecular weight of 1018.81 g/mol, XLogP of 20.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene is sourced from PubChem (CID 139138147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).