CID 87473370

C54H55Cl2F15SiZr-4 — CID 87473370

IUPAC—
SMILESCl.Cl.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc(C(F)(F)F)c1.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H23F6.C3H4F3.CH3.2ClH.Si.Zr/c2*26-24(27,28)20-13-19(14-21(15-20)25(29,30)31)22-9-5-8-18-11-17(12-23(18)22)10-16-6-3-1-2-4-7-16;1-2-3(4,5)6;;;;;/h2*5,8-9,11-16H,1-4,6-7,10H2;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyNKYPRWAIAUJLBJ-UHFFFAOYSA-N
MW1179.22 g/mol
LogP20.24
Rot. Bonds6

About CID 87473370

CID 87473370 (PubChem CID 87473370) has the molecular formula C54H55Cl2F15SiZr-4 and a molecular weight of 1179.22 g/mol.

Molecular Properties

Compound NameCID 87473370
PubChem CID87473370
Molecular FormulaC54H55Cl2F15SiZr-4
Molecular Weight1179.22 g/mol
Exact Mass1176.23
IUPAC Name—
SMILESCl.Cl.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc(C(F)(F)F)c1.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C25H23F6.C3H4F3.CH3.2ClH.Si.Zr/c2*26-24(27,28)20-13-19(14-21(15-20)25(29,30)31)22-9-5-8-18-11-17(12-23(18)22)10-16-6-3-1-2-4-7-16;1-2-3(4,5)6;;;;;/h2*5,8-9,11-16H,1-4,6-7,10H2;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyNKYPRWAIAUJLBJ-UHFFFAOYSA-N
XLogP20.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.22
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87473370?
The IUPAC name of CID 87473370 (CID 87473370) is not available.
What is the SMILES notation for CID 87473370?
The canonical SMILES for CID 87473370 is Cl.Cl.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc(C(F)(F)F)c1.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87473370?
The InChIKey is NKYPRWAIAUJLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23F6.C3H4F3.CH3.2ClH.Si.Zr/c2*26-24(27,28)20-13-19(14-21(15-20)25(29,30)31)22-9-5-8-18-11-17(12-23(18)22)10-16-6-3-1-2-4-7-16;1-2-3(4,5)6;;;;;/h2*5,8-9,11-16H,1-4,6-7,10H2;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87473370?
CID 87473370 has a molecular weight of 1179.22 g/mol, XLogP of 20.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87473370 is sourced from PubChem (CID 87473370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).