CID 173088384

C46H53Cl2F3SiZr — CID 173088384

IUPAC—
SMILESC[Si]CCC(F)(F)F.Cc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C4H7F3Si.2ClH.Zr/c2*1-15-8-10-17(11-9-15)19-7-5-6-18-12-16(13-20(18)19)14-21(2,3)4;1-8-3-2-4(5,6)7;;;/h2*5-13H,14H2,1-4H3;2-3H2,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJQSZFUKHRYNCNQ-UHFFFAOYSA-L
MW853.14 g/mol
LogP15.73
Rot. Bonds6

About CID 173088384

CID 173088384 (PubChem CID 173088384) has the molecular formula C46H53Cl2F3SiZr and a molecular weight of 853.14 g/mol.

Molecular Properties

Compound NameCID 173088384
PubChem CID173088384
Molecular FormulaC46H53Cl2F3SiZr
Molecular Weight853.14 g/mol
Exact Mass850.23
IUPAC Name—
SMILESC[Si]CCC(F)(F)F.Cc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C4H7F3Si.2ClH.Zr/c2*1-15-8-10-17(11-9-15)19-7-5-6-18-12-16(13-20(18)19)14-21(2,3)4;1-8-3-2-4(5,6)7;;;/h2*5-13H,14H2,1-4H3;2-3H2,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJQSZFUKHRYNCNQ-UHFFFAOYSA-L
XLogP15.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.14
LogP ≤ 515.73
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 173088384?
The IUPAC name of CID 173088384 (CID 173088384) is not available.
What is the SMILES notation for CID 173088384?
The canonical SMILES for CID 173088384 is C[Si]CCC(F)(F)F.Cc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC(C)(C)C)cc23)cc1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173088384?
The InChIKey is JQSZFUKHRYNCNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C4H7F3Si.2ClH.Zr/c2*1-15-8-10-17(11-9-15)19-7-5-6-18-12-16(13-20(18)19)14-21(2,3)4;1-8-3-2-4(5,6)7;;;/h2*5-13H,14H2,1-4H3;2-3H2,1H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173088384?
CID 173088384 has a molecular weight of 853.14 g/mol, XLogP of 15.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173088384 is sourced from PubChem (CID 173088384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).