lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane

C45H75LiNO4P — CID 139150307

About lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane

lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane (PubChem CID 139150307) has the molecular formula C45H75LiNO4P and a molecular weight of 732.01 g/mol. Its IUPAC name is lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane.

Molecular Properties

• Compound Name: lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane
• PubChem CID: 139150307
• Molecular Formula: C45H75LiNO4P
• Molecular Weight: 732.01 g/mol
• Exact Mass: 731.56
• IUPAC Name: lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C(/[P-]c1c(C(C)C)cccc1C(C)C)C(C)(C)C.[Li+]
• InChI: InChI=1S/C29H43NP.4C4H8O.Li/c1-18(2)22-14-12-15-23(19(3)4)26(22)30-28(29(9,10)11)31-27-24(20(5)6)16-13-17-25(27)21(7)8;4*1-2-4-5-3-1;/h12-21H,1-11H3;4*1-4H2;/q-1;;;;;+1/b30-28+
• InChIKey: NNSQRSLXDWMFJX-QZADYVEWSA-N
• XLogP: 9.72
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.01
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane?

The IUPAC name of lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane (CID 139150307) is lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane.

What is the SMILES notation for lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane?

The canonical SMILES for lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C(/[P-]c1c(C(C)C)cccc1C(C)C)C(C)(C)C.[Li+].

What is the InChIKey of lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane?

The InChIKey is NNSQRSLXDWMFJX-QZADYVEWSA-N. The full InChI is InChI=1S/C29H43NP.4C4H8O.Li/c1-18(2)22-14-12-15-23(19(3)4)26(22)30-28(29(9,10)11)31-27-24(20(5)6)16-13-17-25(27)21(7)8;4*1-2-4-5-3-1;/h12-21H,1-11H3;4*1-4H2;/q-1;;;;;+1/b30-28+;;;;;.

What are the key properties of lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane?

lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane has a molecular weight of 732.01 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2,6-di(propan-2-yl)phenyl]phosphanide;oxolane is sourced from PubChem (CID 139150307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).