CID 173177814

C44H52Cl2SiZr — CID 173177814

IUPAC—
SMILESC[Si]C.Cc1cc2c(-c3cc(C)c(C)c(C)c3C)c(C)ccc2[cH-]1.Cc1cc2c(-c3cc(C)c(C)c(C)c3C)c(C)ccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-12-9-18-8-7-13(2)21(20(18)10-12)19-11-14(3)15(4)16(5)17(19)6;1-3-2;;;/h2*7-11H,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZIHHXLFAPQPNNL-UHFFFAOYSA-L
MW771.12 g/mol
LogP14.32
Rot. Bonds2

About CID 173177814

CID 173177814 (PubChem CID 173177814) has the molecular formula C44H52Cl2SiZr and a molecular weight of 771.12 g/mol.

Molecular Properties

Compound NameCID 173177814
PubChem CID173177814
Molecular FormulaC44H52Cl2SiZr
Molecular Weight771.12 g/mol
Exact Mass768.23
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(-c3cc(C)c(C)c(C)c3C)c(C)ccc2[cH-]1.Cc1cc2c(-c3cc(C)c(C)c(C)c3C)c(C)ccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-12-9-18-8-7-13(2)21(20(18)10-12)19-11-14(3)15(4)16(5)17(19)6;1-3-2;;;/h2*7-11H,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZIHHXLFAPQPNNL-UHFFFAOYSA-L
XLogP14.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.12
LogP ≤ 514.32
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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CID 173178211
CID 173057300
CID 173057300
CID 173003570
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CID 173192459
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CID 173178817

Frequently Asked Questions

What is the IUPAC name of CID 173177814?
The IUPAC name of CID 173177814 (CID 173177814) is not available.
What is the SMILES notation for CID 173177814?
The canonical SMILES for CID 173177814 is C[Si]C.Cc1cc2c(-c3cc(C)c(C)c(C)c3C)c(C)ccc2[cH-]1.Cc1cc2c(-c3cc(C)c(C)c(C)c3C)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173177814?
The InChIKey is ZIHHXLFAPQPNNL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-12-9-18-8-7-13(2)21(20(18)10-12)19-11-14(3)15(4)16(5)17(19)6;1-3-2;;;/h2*7-11H,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173177814?
CID 173177814 has a molecular weight of 771.12 g/mol, XLogP of 14.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173177814 is sourced from PubChem (CID 173177814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).