CID 173178834

C40H44Cl2SiZr — CID 173178834

IUPAC—
SMILESC[Si]C.Cc1cc2c(-c3cccc(C)c3C)c(C)ccc2[cH-]1.Cc1cc2c(-c3cccc(C)c3C)c(C)ccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C19H19.C2H6Si.2ClH.Zr/c2*1-12-10-16-9-8-14(3)19(18(16)11-12)17-7-5-6-13(2)15(17)4;1-3-2;;;/h2*5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGBKSJUGCZJNLOJ-UHFFFAOYSA-L
MW715.01 g/mol
LogP13.08
Rot. Bonds2

About CID 173178834

CID 173178834 (PubChem CID 173178834) has the molecular formula C40H44Cl2SiZr and a molecular weight of 715.01 g/mol.

Molecular Properties

Compound NameCID 173178834
PubChem CID173178834
Molecular FormulaC40H44Cl2SiZr
Molecular Weight715.01 g/mol
Exact Mass712.16
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(-c3cccc(C)c3C)c(C)ccc2[cH-]1.Cc1cc2c(-c3cccc(C)c3C)c(C)ccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C19H19.C2H6Si.2ClH.Zr/c2*1-12-10-16-9-8-14(3)19(18(16)11-12)17-7-5-6-13(2)15(17)4;1-3-2;;;/h2*5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGBKSJUGCZJNLOJ-UHFFFAOYSA-L
XLogP13.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.01
LogP ≤ 513.08
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173178834?
The IUPAC name of CID 173178834 (CID 173178834) is not available.
What is the SMILES notation for CID 173178834?
The canonical SMILES for CID 173178834 is C[Si]C.Cc1cc2c(-c3cccc(C)c3C)c(C)ccc2[cH-]1.Cc1cc2c(-c3cccc(C)c3C)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178834?
The InChIKey is GBKSJUGCZJNLOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H19.C2H6Si.2ClH.Zr/c2*1-12-10-16-9-8-14(3)19(18(16)11-12)17-7-5-6-13(2)15(17)4;1-3-2;;;/h2*5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178834?
CID 173178834 has a molecular weight of 715.01 g/mol, XLogP of 13.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178834 is sourced from PubChem (CID 173178834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).