lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene

C44H58LiN3O — CID 139106349

About lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene

lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene (PubChem CID 139106349) has the molecular formula C44H58LiN3O and a molecular weight of 651.91 g/mol. Its IUPAC name is lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene.

Molecular Properties

• Compound Name: lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene
• PubChem CID: 139106349
• Molecular Formula: C44H58LiN3O
• Molecular Weight: 651.91 g/mol
• Exact Mass: 651.47
• IUPAC Name: lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene
• SMILES: C1CCOC1.C=C([N-]c1c(C(C)C)cccc1C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.Cc1ccccc1.[Li+]
• InChI: InChI=1S/C33H42N3.C7H8.C4H8O.Li/c1-20(2)26-14-11-15-27(21(3)4)32(26)34-24(9)30-18-13-19-31(36-30)25(10)35-33-28(22(5)6)16-12-17-29(33)23(7)8;1-7-5-3-2-4-6-7;1-2-4-5-3-1;/h11-23H,9H2,1-8,10H3;2-6H,1H3;1-4H2;/q-1;;;+1/b35-25+
• InChIKey: MBQROJQXAVZPKC-DZFPTMDPSA-N
• XLogP: 10.19
• TPSA: 48.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.91
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene?

The IUPAC name of lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene (CID 139106349) is lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene.

What is the SMILES notation for lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene?

The canonical SMILES for lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene is C1CCOC1.C=C([N-]c1c(C(C)C)cccc1C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.Cc1ccccc1.[Li+].

What is the InChIKey of lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene?

The InChIKey is MBQROJQXAVZPKC-DZFPTMDPSA-N. The full InChI is InChI=1S/C33H42N3.C7H8.C4H8O.Li/c1-20(2)26-14-11-15-27(21(3)4)32(26)34-24(9)30-18-13-19-31(36-30)25(10)35-33-28(22(5)6)16-12-17-29(33)23(7)8;1-7-5-3-2-4-6-7;1-2-4-5-3-1;/h11-23H,9H2,1-8,10H3;2-6H,1H3;1-4H2;/q-1;;;+1/b35-25+;;;.

What are the key properties of lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene?

lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene has a molecular weight of 651.91 g/mol, XLogP of 10.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[2,6-di(propan-2-yl)phenyl]-[1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethenyl]azanide;oxolane;toluene is sourced from PubChem (CID 139106349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).