lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one

C46H40BrLiO2 — CID 157173366

IUPAClithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one
SMILESBrc1ccc2c(c1)CC2.O=C1c2ccccc2-c2ccccc21.OC1(c2ccc3c(c2)CC3)c2ccccc2-c2ccccc21.[CH2-]CCC.[Li+]
InChIInChI=1S/C21H16O.C13H8O.C8H7Br.C4H9.Li/c22-21(16-12-11-14-9-10-15(14)13-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;9-8-4-3-6-1-2-7(6)5-8;1-3-4-2;/h1-8,11-13,22H,9-10H2;1-8H;3-5H,1-2H2;1,3-4H2,2H3;/q;;;-1;+1
InChIKeySJOJSKVBSYEXSS-UHFFFAOYSA-N
MW711.67 g/mol
LogP8.12
Rot. Bonds2

About lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one

lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one (PubChem CID 157173366) has the molecular formula C46H40BrLiO2 and a molecular weight of 711.67 g/mol. Its IUPAC name is lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one.

Molecular Properties

Compound Namelithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one
PubChem CID157173366
Molecular FormulaC46H40BrLiO2
Molecular Weight711.67 g/mol
Exact Mass710.24
IUPAC Namelithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one
SMILESBrc1ccc2c(c1)CC2.O=C1c2ccccc2-c2ccccc21.OC1(c2ccc3c(c2)CC3)c2ccccc2-c2ccccc21.[CH2-]CCC.[Li+]
InChIInChI=1S/C21H16O.C13H8O.C8H7Br.C4H9.Li/c22-21(16-12-11-14-9-10-15(14)13-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;9-8-4-3-6-1-2-7(6)5-8;1-3-4-2;/h1-8,11-13,22H,9-10H2;1-8H;3-5H,1-2H2;1,3-4H2,2H3;/q;;;-1;+1
InChIKeySJOJSKVBSYEXSS-UHFFFAOYSA-N
XLogP8.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.67
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one?
The IUPAC name of lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one (CID 157173366) is lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one.
What is the SMILES notation for lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one?
The canonical SMILES for lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one is Brc1ccc2c(c1)CC2.O=C1c2ccccc2-c2ccccc21.OC1(c2ccc3c(c2)CC3)c2ccccc2-c2ccccc21.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one?
The InChIKey is SJOJSKVBSYEXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O.C13H8O.C8H7Br.C4H9.Li/c22-21(16-12-11-14-9-10-15(14)13-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;9-8-4-3-6-1-2-7(6)5-8;1-3-4-2;/h1-8,11-13,22H,9-10H2;1-8H;3-5H,1-2H2;1,3-4H2,2H3;/q;;;-1;+1.
What are the key properties of lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one?
lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one has a molecular weight of 711.67 g/mol, XLogP of 8.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one is sourced from PubChem (CID 157173366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).