CID 175870228

C33H36Cl2SiZr — CID 175870228

IUPAC—
SMILESCC(Cc1c[cH-]c2cc3c(cc12)CCC3)c1ccccc1.C[Si]C.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H21.C10H9.C2H6Si.2ClH.Zr/c1-15(16-6-3-2-4-7-16)12-19-10-11-20-13-17-8-5-9-18(17)14-21(19)20;1-8-6-7-9-4-2-3-5-10(8)9;1-3-2;;;/h2-4,6-7,10-11,13-15H,5,8-9,12H2,1H3;2-7H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOEKGTNFXWYMEQT-UHFFFAOYSA-L
MW622.87 g/mol
LogP3.05
Rot. Bonds3

About CID 175870228

CID 175870228 (PubChem CID 175870228) has the molecular formula C33H36Cl2SiZr and a molecular weight of 622.87 g/mol.

Molecular Properties

Compound NameCID 175870228
PubChem CID175870228
Molecular FormulaC33H36Cl2SiZr
Molecular Weight622.87 g/mol
Exact Mass620.10
IUPAC Name—
SMILESCC(Cc1c[cH-]c2cc3c(cc12)CCC3)c1ccccc1.C[Si]C.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H21.C10H9.C2H6Si.2ClH.Zr/c1-15(16-6-3-2-4-7-16)12-19-10-11-20-13-17-8-5-9-18(17)14-21(19)20;1-8-6-7-9-4-2-3-5-10(8)9;1-3-2;;;/h2-4,6-7,10-11,13-15H,5,8-9,12H2,1H3;2-7H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOEKGTNFXWYMEQT-UHFFFAOYSA-L
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.87
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of CID 175870228?
The IUPAC name of CID 175870228 (CID 175870228) is not available.
What is the SMILES notation for CID 175870228?
The canonical SMILES for CID 175870228 is CC(Cc1c[cH-]c2cc3c(cc12)CCC3)c1ccccc1.C[Si]C.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 175870228?
The InChIKey is OEKGTNFXWYMEQT-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21.C10H9.C2H6Si.2ClH.Zr/c1-15(16-6-3-2-4-7-16)12-19-10-11-20-13-17-8-5-9-18(17)14-21(19)20;1-8-6-7-9-4-2-3-5-10(8)9;1-3-2;;;/h2-4,6-7,10-11,13-15H,5,8-9,12H2,1H3;2-7H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 175870228?
CID 175870228 has a molecular weight of 622.87 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175870228 is sourced from PubChem (CID 175870228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).