CID 173246869

C32H36Cl2SiZr — CID 173246869

IUPAC—
SMILESCCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C21H23.C9H7.C2H6Si.2ClH.Zr/c1-4-6-16-13-19-7-5-8-20(21(19)14-16)18-11-9-17(10-12-18)15(2)3;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h5,7-15H,4,6H2,1-3H3;1-7H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDMWCYPZKAQETOW-UHFFFAOYSA-L
MW610.86 g/mol
LogP11.02
Rot. Bonds4

About CID 173246869

CID 173246869 (PubChem CID 173246869) has the molecular formula C32H36Cl2SiZr and a molecular weight of 610.86 g/mol.

Molecular Properties

Compound NameCID 173246869
PubChem CID173246869
Molecular FormulaC32H36Cl2SiZr
Molecular Weight610.86 g/mol
Exact Mass608.10
IUPAC Name—
SMILESCCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C21H23.C9H7.C2H6Si.2ClH.Zr/c1-4-6-16-13-19-7-5-8-20(21(19)14-16)18-11-9-17(10-12-18)15(2)3;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h5,7-15H,4,6H2,1-3H3;1-7H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDMWCYPZKAQETOW-UHFFFAOYSA-L
XLogP11.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 511.02
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 173246204
CID 173246204
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CID 173246127
CID 173246127
CID 22508000
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CID 172998756
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CID 173192486

Frequently Asked Questions

What is the IUPAC name of CID 173246869?
The IUPAC name of CID 173246869 (CID 173246869) is not available.
What is the SMILES notation for CID 173246869?
The canonical SMILES for CID 173246869 is CCCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173246869?
The InChIKey is DMWCYPZKAQETOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23.C9H7.C2H6Si.2ClH.Zr/c1-4-6-16-13-19-7-5-8-20(21(19)14-16)18-11-9-17(10-12-18)15(2)3;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h5,7-15H,4,6H2,1-3H3;1-7H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173246869?
CID 173246869 has a molecular weight of 610.86 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246869 is sourced from PubChem (CID 173246869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).