dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide

C32H53BrLi2O — CID 139171961

IUPACdilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide
SMILESC1CCOC1.CCC1(CC)CC(CC)(CC)c2cc3c([c-]c21)C(CC)(CC)CC3(CC)CC.[Br-].[Li+].[Li+]
InChIInChI=1S/C28H45.C4H8O.BrH.2Li/c1-9-25(10-2)19-26(11-3,12-4)22-18-24-23(17-21(22)25)27(13-5,14-6)20-28(24,15-7)16-8;1-2-4-5-3-1;;;/h17H,9-16,19-20H2,1-8H3;1-4H2;1H;;/q-1;;;2*+1/p-1
InChIKeyGOEMAZYWYJCHJN-UHFFFAOYSA-M
MW547.56 g/mol
LogP0.33
Rot. Bonds8

About dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide

dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide (PubChem CID 139171961) has the molecular formula C32H53BrLi2O and a molecular weight of 547.56 g/mol. Its IUPAC name is dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide.

Molecular Properties

Compound Namedilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide
PubChem CID139171961
Molecular FormulaC32H53BrLi2O
Molecular Weight547.56 g/mol
Exact Mass546.36
IUPAC Namedilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide
SMILESC1CCOC1.CCC1(CC)CC(CC)(CC)c2cc3c([c-]c21)C(CC)(CC)CC3(CC)CC.[Br-].[Li+].[Li+]
InChIInChI=1S/C28H45.C4H8O.BrH.2Li/c1-9-25(10-2)19-26(11-3,12-4)22-18-24-23(17-21(22)25)27(13-5,14-6)20-28(24,15-7)16-8;1-2-4-5-3-1;;;/h17H,9-16,19-20H2,1-8H3;1-4H2;1H;;/q-1;;;2*+1/p-1
InChIKeyGOEMAZYWYJCHJN-UHFFFAOYSA-M
XLogP0.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 50.33
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 dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide?
The IUPAC name of dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide (CID 139171961) is dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide.
What is the SMILES notation for dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide?
The canonical SMILES for dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide is C1CCOC1.CCC1(CC)CC(CC)(CC)c2cc3c([c-]c21)C(CC)(CC)CC3(CC)CC.[Br-].[Li+].[Li+].
What is the InChIKey of dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide?
The InChIKey is GOEMAZYWYJCHJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H45.C4H8O.BrH.2Li/c1-9-25(10-2)19-26(11-3,12-4)22-18-24-23(17-21(22)25)27(13-5,14-6)20-28(24,15-7)16-8;1-2-4-5-3-1;;;/h17H,9-16,19-20H2,1-8H3;1-4H2;1H;;/q-1;;;2*+1/p-1.
What are the key properties of dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide?
dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide has a molecular weight of 547.56 g/mol, XLogP of 0.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide is sourced from PubChem (CID 139171961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).