lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane

C46H71LiO — CID 166437497

IUPAClithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane
SMILESCC(C)c1cc(C(C)C)c(-c2[c-]c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(C(C)C)cc2C(C)C)c(C(C)C)c1.CCOCC.[Li+]
InChIInChI=1S/C42H61.C4H10O.Li/c1-23(2)31-17-35(27(9)10)41(36(18-31)28(11)12)39-22-40(34(26(7)8)21-33(39)25(5)6)42-37(29(13)14)19-32(24(3)4)20-38(42)30(15)16;1-3-5-4-2;/h17-21,23-30H,1-16H3;3-4H2,1-2H3;/q-1;;+1
InChIKeyXBEBEXXLELGVBO-UHFFFAOYSA-N
MW647.01 g/mol
LogP11.85
Rot. Bonds12

About lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane

lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane (PubChem CID 166437497) has the molecular formula C46H71LiO and a molecular weight of 647.01 g/mol. Its IUPAC name is lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane.

Molecular Properties

Compound Namelithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane
PubChem CID166437497
Molecular FormulaC46H71LiO
Molecular Weight647.01 g/mol
Exact Mass646.57
IUPAC Namelithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane
SMILESCC(C)c1cc(C(C)C)c(-c2[c-]c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(C(C)C)cc2C(C)C)c(C(C)C)c1.CCOCC.[Li+]
InChIInChI=1S/C42H61.C4H10O.Li/c1-23(2)31-17-35(27(9)10)41(36(18-31)28(11)12)39-22-40(34(26(7)8)21-33(39)25(5)6)42-37(29(13)14)19-32(24(3)4)20-38(42)30(15)16;1-3-5-4-2;/h17-21,23-30H,1-16H3;3-4H2,1-2H3;/q-1;;+1
InChIKeyXBEBEXXLELGVBO-UHFFFAOYSA-N
XLogP11.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.01
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane?
The IUPAC name of lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane (CID 166437497) is lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane.
What is the SMILES notation for lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane?
The canonical SMILES for lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane is CC(C)c1cc(C(C)C)c(-c2[c-]c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(C(C)C)cc2C(C)C)c(C(C)C)c1.CCOCC.[Li+].
What is the InChIKey of lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane?
The InChIKey is XBEBEXXLELGVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61.C4H10O.Li/c1-23(2)31-17-35(27(9)10)41(36(18-31)28(11)12)39-22-40(34(26(7)8)21-33(39)25(5)6)42-37(29(13)14)19-32(24(3)4)20-38(42)30(15)16;1-3-5-4-2;/h17-21,23-30H,1-16H3;3-4H2,1-2H3;/q-1;;+1.
What are the key properties of lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane?
lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane has a molecular weight of 647.01 g/mol, XLogP of 11.85, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1,5-di(propan-2-yl)-2,4-bis[2,4,6-tri(propan-2-yl)phenyl]benzene-3-ide;ethoxyethane is sourced from PubChem (CID 166437497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).