2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)

C15H13Br2O6S2Zr — CID 158920612

IUPAC2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)
SMILESBrc1ccc2c(c1)[cH-]c1cc(Br)ccc12.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Zr+3]
InChIInChI=1S/C13H7Br2.2CH4O3S.Zr/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;2*1-5(2,3)4;/h1-7H;2*1H3,(H,2,3,4);/q-1;;;+3/p-2
InChIKeyMMDHVWPDVIIDSE-UHFFFAOYSA-L
MW604.43 g/mol
LogP3.56
Rot. Bonds

About 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)

2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+) (PubChem CID 158920612) has the molecular formula C15H13Br2O6S2Zr and a molecular weight of 604.43 g/mol. Its IUPAC name is 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+).

Molecular Properties

Compound Name2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)
PubChem CID158920612
Molecular FormulaC15H13Br2O6S2Zr
Molecular Weight604.43 g/mol
Exact Mass600.76
IUPAC Name2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)
SMILESBrc1ccc2c(c1)[cH-]c1cc(Br)ccc12.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Zr+3]
InChIInChI=1S/C13H7Br2.2CH4O3S.Zr/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;2*1-5(2,3)4;/h1-7H;2*1H3,(H,2,3,4);/q-1;;;+3/p-2
InChIKeyMMDHVWPDVIIDSE-UHFFFAOYSA-L
XLogP3.56
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2,7-dibromo-9H-fluoren-9-ide
CID 162767224
bis(2,7-dibromo-9H-fluoren-9-ide);bis(zirconium(2+));dichloride
CID 22436019
bis(7-bromo-5H-indeno[1,2-c]pyridin-5-ide);dimethylsilylidenezirconium(2+);dichloride
CID 159306845
2,5-dibromobenzenesulfonate
CID 5251665
5-bromo-3-methylsulfonyl-2H-indazole
CID 54229595
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
chloro 4-bromobenzenesulfonate
CID 118528589
6-bromo-3-iodo-1-methylsulfonylindazole
CID 138734299
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
lithium 3-bromobenzenesulfonate
CID 139842272

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)?
The IUPAC name of 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+) (CID 158920612) is 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+).
What is the SMILES notation for 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)?
The canonical SMILES for 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+) is Brc1ccc2c(c1)[cH-]c1cc(Br)ccc12.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Zr+3].
What is the InChIKey of 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)?
The InChIKey is MMDHVWPDVIIDSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H7Br2.2CH4O3S.Zr/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;2*1-5(2,3)4;/h1-7H;2*1H3,(H,2,3,4);/q-1;;;+3/p-2.
What are the key properties of 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+)?
2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+) has a molecular weight of 604.43 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9H-fluoren-9-ide;methanesulfonate;zirconium(3+) is sourced from PubChem (CID 158920612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).