trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene

C39H45Li3O6 — CID 177436908

IUPACtrilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene
SMILES[Li+].[Li+].[Li+].[c-]1ccc(OCCCCCOc2cc(OCCCCCOc3cc[c-]cc3)cc(OCCCCCOc3cc[c-]cc3)c2)cc1
InChIInChI=1S/C39H45O6.3Li/c1-7-19-34(20-8-1)40-25-13-4-16-28-43-37-31-38(44-29-17-5-14-26-41-35-21-9-2-10-22-35)33-39(32-37)45-30-18-6-15-27-42-36-23-11-3-12-24-36;;;/h7-12,19-24,31-33H,4-6,13-18,25-30H2;;;/q-3;3*+1
InChIKeyVSMLSKOYTJPVBR-UHFFFAOYSA-N
MW630.61 g/mol
LogP-0.02
Rot. Bonds24

About trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene

trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene (PubChem CID 177436908) has the molecular formula C39H45Li3O6 and a molecular weight of 630.61 g/mol. Its IUPAC name is trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene.

Molecular Properties

Compound Nametrilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene
PubChem CID177436908
Molecular FormulaC39H45Li3O6
Molecular Weight630.61 g/mol
Exact Mass630.37
IUPAC Nametrilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene
SMILES[Li+].[Li+].[Li+].[c-]1ccc(OCCCCCOc2cc(OCCCCCOc3cc[c-]cc3)cc(OCCCCCOc3cc[c-]cc3)c2)cc1
InChIInChI=1S/C39H45O6.3Li/c1-7-19-34(20-8-1)40-25-13-4-16-28-43-37-31-38(44-29-17-5-14-26-41-35-21-9-2-10-22-35)33-39(32-37)45-30-18-6-15-27-42-36-23-11-3-12-24-36;;;/h7-12,19-24,31-33H,4-6,13-18,25-30H2;;;/q-3;3*+1
InChIKeyVSMLSKOYTJPVBR-UHFFFAOYSA-N
XLogP-0.02
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.61
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

bromozinc(1+);butoxybenzene
CID 133144520
bromozinc(1+);but-3-enoxybenzene
CID 133144852
4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium
CID 140583361
1,3-dichloro-5-[5-(3,5-dichlorophenoxy)pentoxy]benzene
CID 59168458
[4-[6-[3,5-bis[6-[4-[(4-bromophenyl)diazenyl]phenoxy]hexoxy]phenoxy]hexoxy]phenyl]-(4-bromophenyl)diazene
CID 102136768
1,3-dichloro-5-(5-chloropentoxy)benzene
CID 43621927
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
1,4-di(tetradecoxy)benzene
CID 57023723
5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol
CID 53305209
1,4-di(pentacontoxy)benzene
CID 88721659
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963

Frequently Asked Questions

What is the IUPAC name of trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene?
The IUPAC name of trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene (CID 177436908) is trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene.
What is the SMILES notation for trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene?
The canonical SMILES for trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene is [Li+].[Li+].[Li+].[c-]1ccc(OCCCCCOc2cc(OCCCCCOc3cc[c-]cc3)cc(OCCCCCOc3cc[c-]cc3)c2)cc1.
What is the InChIKey of trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene?
The InChIKey is VSMLSKOYTJPVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45O6.3Li/c1-7-19-34(20-8-1)40-25-13-4-16-28-43-37-31-38(44-29-17-5-14-26-41-35-21-9-2-10-22-35)33-39(32-37)45-30-18-6-15-27-42-36-23-11-3-12-24-36;;;/h7-12,19-24,31-33H,4-6,13-18,25-30H2;;;/q-3;3*+1.
What are the key properties of trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene?
trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene has a molecular weight of 630.61 g/mol, XLogP of -0.02, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;1,3,5-tris[5-(phenoxy)pentoxy]benzene is sourced from PubChem (CID 177436908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).