CID 173178024

C48H60Cl2SiZr — CID 173178024

IUPAC—
SMILESCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.CCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-7-17-8-9-18-13-20(23(4,5)6)14-21(18)22(17)19-11-15(2)10-16(3)12-19;1-3-2;;;/h2*8-14H,7H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUBOGGIPKRVEIMN-UHFFFAOYSA-L
MW827.22 g/mol
LogP15.57
Rot. Bonds4

About CID 173178024

CID 173178024 (PubChem CID 173178024) has the molecular formula C48H60Cl2SiZr and a molecular weight of 827.22 g/mol.

Molecular Properties

Compound NameCID 173178024
PubChem CID173178024
Molecular FormulaC48H60Cl2SiZr
Molecular Weight827.22 g/mol
Exact Mass824.29
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.CCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-7-17-8-9-18-13-20(23(4,5)6)14-21(18)22(17)19-11-15(2)10-16(3)12-19;1-3-2;;;/h2*8-14H,7H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUBOGGIPKRVEIMN-UHFFFAOYSA-L
XLogP15.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.22
LogP ≤ 515.57
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 173177901
CID 173177901
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CID 87866237
CID 173178343
CID 173178343
CID 173178033
CID 173178033
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CID 173178860
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Frequently Asked Questions

What is the IUPAC name of CID 173178024?
The IUPAC name of CID 173178024 (CID 173178024) is not available.
What is the SMILES notation for CID 173178024?
The canonical SMILES for CID 173178024 is CCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.CCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc(C)cc(C)c1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178024?
The InChIKey is UBOGGIPKRVEIMN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-7-17-8-9-18-13-20(23(4,5)6)14-21(18)22(17)19-11-15(2)10-16(3)12-19;1-3-2;;;/h2*8-14H,7H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178024?
CID 173178024 has a molecular weight of 827.22 g/mol, XLogP of 15.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178024 is sourced from PubChem (CID 173178024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).