dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene

C55H70Li2 — CID 138962493

IUPACdilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene
SMILESCc1c([C-](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)cc(C(C)C)c1[C-](c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.[Li+].[Li+]
InChIInChI=1S/C55H70.2Li/c1-35(2)46-34-47(36(3)4)49(51(40-22-30-44(31-23-40)54(12,13)14)41-24-32-45(33-25-41)55(15,16)17)37(5)48(46)50(38-18-26-42(27-19-38)52(6,7)8)39-20-28-43(29-21-39)53(9,10)11;;/h18-36H,1-17H3;;/q-2;2*+1
InChIKeyXQRKURXYYROWSS-UHFFFAOYSA-N
MW745.05 g/mol
LogP9.48
Rot. Bonds8

About dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene

dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene (PubChem CID 138962493) has the molecular formula C55H70Li2 and a molecular weight of 745.05 g/mol. Its IUPAC name is dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene.

Molecular Properties

Compound Namedilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene
PubChem CID138962493
Molecular FormulaC55H70Li2
Molecular Weight745.05 g/mol
Exact Mass744.58
IUPAC Namedilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene
SMILESCc1c([C-](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)cc(C(C)C)c1[C-](c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.[Li+].[Li+]
InChIInChI=1S/C55H70.2Li/c1-35(2)46-34-47(36(3)4)49(51(40-22-30-44(31-23-40)54(12,13)14)41-24-32-45(33-25-41)55(15,16)17)37(5)48(46)50(38-18-26-42(27-19-38)52(6,7)8)39-20-28-43(29-21-39)53(9,10)11;;/h18-36H,1-17H3;;/q-2;2*+1
InChIKeyXQRKURXYYROWSS-UHFFFAOYSA-N
XLogP9.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.05
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene?
The IUPAC name of dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene (CID 138962493) is dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene.
What is the SMILES notation for dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene?
The canonical SMILES for dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene is Cc1c([C-](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)cc(C(C)C)c1[C-](c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.[Li+].[Li+].
What is the InChIKey of dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene?
The InChIKey is XQRKURXYYROWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70.2Li/c1-35(2)46-34-47(36(3)4)49(51(40-22-30-44(31-23-40)54(12,13)14)41-24-32-45(33-25-41)55(15,16)17)37(5)48(46)50(38-18-26-42(27-19-38)52(6,7)8)39-20-28-43(29-21-39)53(9,10)11;;/h18-36H,1-17H3;;/q-2;2*+1.
What are the key properties of dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene?
dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene has a molecular weight of 745.05 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2,4-bis[bis(4-tert-butylphenyl)methyl]-3-methyl-1,5-di(propan-2-yl)benzene is sourced from PubChem (CID 138962493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).