CID 173192712

C38H52Cl2SiZr — CID 173192712

IUPAC—
SMILESCCCCC=Cc1cccc2[cH-]c(C(C)C)cc12.CCCCC=Cc1cccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C18H23.C2H6Si.2ClH.Zr/c2*1-4-5-6-7-9-15-10-8-11-16-12-17(14(2)3)13-18(15)16;1-3-2;;;/h2*7-14H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHVKWLTDGOQZHBL-UHFFFAOYSA-L
MW699.05 g/mol
LogP13.93
Rot. Bonds10

About CID 173192712

CID 173192712 (PubChem CID 173192712) has the molecular formula C38H52Cl2SiZr and a molecular weight of 699.05 g/mol.

Molecular Properties

Compound NameCID 173192712
PubChem CID173192712
Molecular FormulaC38H52Cl2SiZr
Molecular Weight699.05 g/mol
Exact Mass696.23
IUPAC Name—
SMILESCCCCC=Cc1cccc2[cH-]c(C(C)C)cc12.CCCCC=Cc1cccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C18H23.C2H6Si.2ClH.Zr/c2*1-4-5-6-7-9-15-10-8-11-16-12-17(14(2)3)13-18(15)16;1-3-2;;;/h2*7-14H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHVKWLTDGOQZHBL-UHFFFAOYSA-L
XLogP13.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.05
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 173192712?
The IUPAC name of CID 173192712 (CID 173192712) is not available.
What is the SMILES notation for CID 173192712?
The canonical SMILES for CID 173192712 is CCCCC=Cc1cccc2[cH-]c(C(C)C)cc12.CCCCC=Cc1cccc2[cH-]c(C(C)C)cc12.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192712?
The InChIKey is HVKWLTDGOQZHBL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H23.C2H6Si.2ClH.Zr/c2*1-4-5-6-7-9-15-10-8-11-16-12-17(14(2)3)13-18(15)16;1-3-2;;;/h2*7-14H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192712?
CID 173192712 has a molecular weight of 699.05 g/mol, XLogP of 13.93, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192712 is sourced from PubChem (CID 173192712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).