lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide

C41H43LiN4O — CID 134871564

About lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide

lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide (PubChem CID 134871564) has the molecular formula C41H43LiN4O and a molecular weight of 614.76 g/mol. Its IUPAC name is lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide.

Molecular Properties

• Compound Name: lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide
• PubChem CID: 134871564
• Molecular Formula: C41H43LiN4O
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.36
• IUPAC Name: lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide
• SMILES: COC1=N/C(=N\C2=NC(=[N-])c3cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc32)c2cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc21.[Li+]
• InChI: InChI=1S/C41H43N4O.Li/c1-38(2,3)18-14-26-22-30-31(23-27(26)15-19-39(4,5)6)35(43-34(30)42)44-36-32-24-28(16-20-40(7,8)9)29(17-21-41(10,11)12)25-33(32)37(45-36)46-13;/h22-25H,1-13H3;/q-1;+1/b44-36-
• InChIKey: CDGWUQCEIHBWAT-RWUPSKCGSA-N
• XLogP: 5.21
• TPSA: 68.61 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide?

The IUPAC name of lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide (CID 134871564) is lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide.

What is the SMILES notation for lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide?

The canonical SMILES for lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide is COC1=N/C(=N\C2=NC(=[N-])c3cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc32)c2cc(C#CC(C)(C)C)c(C#CC(C)(C)C)cc21.[Li+].

What is the InChIKey of lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide?

The InChIKey is CDGWUQCEIHBWAT-RWUPSKCGSA-N. The full InChI is InChI=1S/C41H43N4O.Li/c1-38(2,3)18-14-26-22-30-31(23-27(26)15-19-39(4,5)6)35(43-34(30)42)44-36-32-24-28(16-20-40(7,8)9)29(17-21-41(10,11)12)25-33(32)37(45-36)46-13;/h22-25H,1-13H3;/q-1;+1/b44-36-;.

What are the key properties of lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide?

lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide has a molecular weight of 614.76 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [3-[[5,6-bis(3,3-dimethylbut-1-ynyl)-3-methoxyisoindol-1-ylidene]amino]-5,6-bis(3,3-dimethylbut-1-ynyl)isoindol-1-ylidene]azanide is sourced from PubChem (CID 134871564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).