MsFluid*-Li(thf)2

C80H105LiO2 — CID 165413568

IUPAC—
SMILESC1CCOC1.C1CCOC1.CC1(C)CC2(c3[c-]c4c(cc31)C(C)(C)CC41c3cc4c(cc3-c3cc5c(cc31)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)c1cc3c(cc1-c1cc4c(cc12)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.[Li+]
InChIInChI=1S/C72H89.2C4H8O.Li/c1-61(2)21-25-65(9,10)53-33-45-41(29-49(53)61)42-30-50-54(66(11,12)26-22-62(50,3)4)34-46(42)71(45)39-69(17,18)57-37-58-60(38-59(57)71)72(40-70(58,19)20)47-35-55-51(63(5,6)23-27-67(55,13)14)31-43(47)44-32-52-56(36-48(44)72)68(15,16)28-24-64(52,7)8;2*1-2-4-5-3-1;/h29-37H,21-28,39-40H2,1-20H3;2*1-4H2;/q-1;;;+1
InChIKeyQAXSJCFJPFXMHZ-UHFFFAOYSA-N
MW1105.66 g/mol
LogP17.47
Rot. Bonds

About MsFluid*-Li(thf)2

MsFluid*-Li(thf)2 (PubChem CID 165413568) has the molecular formula C80H105LiO2 and a molecular weight of 1105.66 g/mol.

Molecular Properties

Compound NameMsFluid*-Li(thf)2
PubChem CID165413568
Molecular FormulaC80H105LiO2
Molecular Weight1105.66 g/mol
Exact Mass1104.83
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CC1(C)CC2(c3[c-]c4c(cc31)C(C)(C)CC41c3cc4c(cc3-c3cc5c(cc31)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)c1cc3c(cc1-c1cc4c(cc12)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.[Li+]
InChIInChI=1S/C72H89.2C4H8O.Li/c1-61(2)21-25-65(9,10)53-33-45-41(29-49(53)61)42-30-50-54(66(11,12)26-22-62(50,3)4)34-46(42)71(45)39-69(17,18)57-37-58-60(38-59(57)71)72(40-70(58,19)20)47-35-55-51(63(5,6)23-27-67(55,13)14)31-43(47)44-32-52-56(36-48(44)72)68(15,16)28-24-64(52,7)8;2*1-2-4-5-3-1;/h29-37H,21-28,39-40H2,1-20H3;2*1-4H2;/q-1;;;+1
InChIKeyQAXSJCFJPFXMHZ-UHFFFAOYSA-N
XLogP17.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.66
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 MsFluid*-Li(thf)2?
The IUPAC name of MsFluid*-Li(thf)2 (CID 165413568) is not available.
What is the SMILES notation for MsFluid*-Li(thf)2?
The canonical SMILES for MsFluid*-Li(thf)2 is C1CCOC1.C1CCOC1.CC1(C)CC2(c3[c-]c4c(cc31)C(C)(C)CC41c3cc4c(cc3-c3cc5c(cc31)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)c1cc3c(cc1-c1cc4c(cc12)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.[Li+].
What is the InChIKey of MsFluid*-Li(thf)2?
The InChIKey is QAXSJCFJPFXMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H89.2C4H8O.Li/c1-61(2)21-25-65(9,10)53-33-45-41(29-49(53)61)42-30-50-54(66(11,12)26-22-62(50,3)4)34-46(42)71(45)39-69(17,18)57-37-58-60(38-59(57)71)72(40-70(58,19)20)47-35-55-51(63(5,6)23-27-67(55,13)14)31-43(47)44-32-52-56(36-48(44)72)68(15,16)28-24-64(52,7)8;2*1-2-4-5-3-1;/h29-37H,21-28,39-40H2,1-20H3;2*1-4H2;/q-1;;;+1.
What are the key properties of MsFluid*-Li(thf)2?
MsFluid*-Li(thf)2 has a molecular weight of 1105.66 g/mol, XLogP of 17.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for MsFluid*-Li(thf)2 is sourced from PubChem (CID 165413568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).