Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene

C₃₂H₂₈ILiO₂ — CID 157077799

About Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene

Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene (PubChem CID 157077799) has the molecular formula C₃₂H₂₈ILiO₂ and a molecular weight of 578.42 g/mol. Its IUPAC name is lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene.

Molecular Properties

• Compound Name: Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene
• PubChem CID: 157077799
• Molecular Formula: C₃₂H₂₈ILiO₂
• Molecular Weight: 578.42 g/mol
• Exact Mass: 578.13
• IUPAC Name: lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene
• SMILES: CI.COC(C#Cc1ccccc1)c1ccccc1.O=Cc1ccccc1.[C-]#Cc1ccccc1.[Li+]
• InChI: InChI=1S/C16H14O.C8H5.C7H6O.CH3I.Li/c1-17-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;1-2;/h2-11,16H,1H3;3-7H;1-6H;1H3;/q;-1;;;+1
• InChIKey: JARCMBPKQDOOLI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene?

The IUPAC name of Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene (CID 157077799) is lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene.

What is the SMILES notation for Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene?

The canonical SMILES for Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene is CI.COC(C#Cc1ccccc1)c1ccccc1.O=Cc1ccccc1.[C-]#Cc1ccccc1.[Li+].

What is the InChIKey of Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene?

The InChIKey is JARCMBPKQDOOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O.C8H5.C7H6O.CH3I.Li/c1-17-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;1-2;/h2-11,16H,1H3;3-7H;1-6H;1H3;/q;-1;;;+1.

What are the key properties of Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene?

Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene has a molecular weight of 578.42 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene is sourced from PubChem (CID 157077799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157077799 — identifiers, structure, computed properties (public domain)

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