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

C32H28ILiO2 — CID 157077799

IUPAClithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene
SMILESCI.COC(C#Cc1ccccc1)c1ccccc1.O=Cc1ccccc1.[C-]#Cc1ccccc1.[Li+]
InChIInChI=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
InChIKeyJARCMBPKQDOOLI-UHFFFAOYSA-N
MW578.42 g/mol
LogP4.60
Rot. Bonds3

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 Namelithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene
PubChem CID157077799
Molecular FormulaC32H28ILiO2
Molecular Weight578.42 g/mol
Exact Mass578.13
IUPAC Namelithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene
SMILESCI.COC(C#Cc1ccccc1)c1ccccc1.O=Cc1ccccc1.[C-]#Cc1ccccc1.[Li+]
InChIInChI=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
InChIKeyJARCMBPKQDOOLI-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze lithium;benzaldehyde;ethynylbenzene;iodomethane;(1-methoxy-3-phenylprop-2-ynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzaldehyde;N-methoxy-N-methylmethanamine
CID 145337706
benzaldehyde;ethane
CID 54495732
N-(4-phenylbut-3-yn-2-yl)formamide
CID 15188374
(E)-N-(1,3-diphenylprop-2-ynoxy)-2-methylprop-2-en-1-imine
CID 135073383
1-(1-methoxy-3-phenylprop-2-ynyl)naphthalene
CID 134960735
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114
(E)-N-(4-methoxy-4-phenylbut-2-ynoxy)-1-phenylmethanimine
CID 11000425
1,3-diphenyl-N,N-di(propan-2-yl)prop-2-yn-1-amine
CID 101346242
1-(1-methoxy-3-phenylprop-2-ynyl)-4,5-dimethyl-2-(2-phenylethynyl)benzene
CID 121355071
4-(3-phenylprop-2-ynylsulfanyl)benzaldehyde
CID 113384666
benzaldehyde;methanethiol
CID 142053607
5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde
CID 86256397

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).