CID 173187803

C29H29Cl2NSiZr — CID 173187803

IUPAC—
SMILESCCC(C)[NH-].[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C4H10N.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4(2)5;;;/h1-9H;1-10H;4-5H,3H2,1-2H3;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyHSPOQPQUKXXLBO-UHFFFAOYSA-L
MW581.77 g/mol
LogP0.90
Rot. Bonds3

About CID 173187803

CID 173187803 (PubChem CID 173187803) has the molecular formula C29H29Cl2NSiZr and a molecular weight of 581.77 g/mol.

Molecular Properties

Compound NameCID 173187803
PubChem CID173187803
Molecular FormulaC29H29Cl2NSiZr
Molecular Weight581.77 g/mol
Exact Mass579.05
IUPAC Name—
SMILESCCC(C)[NH-].[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H10Si.C4H10N.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4(2)5;;;/h1-9H;1-10H;4-5H,3H2,1-2H3;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyHSPOQPQUKXXLBO-UHFFFAOYSA-L
XLogP0.90
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.77
LogP ≤ 50.90
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 173188279
CID 173188279
CID 173187797
CID 173187797
CID 173187674
CID 173187674
CID 158657616
CID 158657616
CID 173188248
CID 173188248
CID 173238438
CID 173238438
CID 173187975
CID 173187975
CID 173338119
CID 173338119
CID 173225769
CID 173225769
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CID 23215639
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CID 158857215

Frequently Asked Questions

What is the IUPAC name of CID 173187803?
The IUPAC name of CID 173187803 (CID 173187803) is not available.
What is the SMILES notation for CID 173187803?
The canonical SMILES for CID 173187803 is CCC(C)[NH-].[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173187803?
The InChIKey is HSPOQPQUKXXLBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H10Si.C4H10N.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4(2)5;;;/h1-9H;1-10H;4-5H,3H2,1-2H3;2*1H;/q-1;;-1;;;+4/p-2.
What are the key properties of CID 173187803?
CID 173187803 has a molecular weight of 581.77 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187803 is sourced from PubChem (CID 173187803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).