CID 173157296

C23H35Cl2GeO5Zr — CID 173157296

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.O=C1O[C@@H](CO)[C@@H](O)[C@]1(O)[GeH2].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C9H13.C5H9GeO5.2ClH.Zr/c2*1-6-5-7(2)9(4)8(6)3;6-5(10)3(8)2(1-7)11-4(5)9;;;/h2*6H,1-4H3;2-3,7-8,10H,1,6H2;2*1H;/q2*-1;;;;+4/p-2/t;;2-,3+,5+;;;/m..0.../s1
InChIKeyJBYRLPILOBCGGJ-XNNZSQSRSA-L
MW626.27 g/mol
LogP-3.96
Rot. Bonds1

About CID 173157296

CID 173157296 (PubChem CID 173157296) has the molecular formula C23H35Cl2GeO5Zr and a molecular weight of 626.27 g/mol.

Molecular Properties

Compound NameCID 173157296
PubChem CID173157296
Molecular FormulaC23H35Cl2GeO5Zr
Molecular Weight626.27 g/mol
Exact Mass625.01
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.O=C1O[C@@H](CO)[C@@H](O)[C@]1(O)[GeH2].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C9H13.C5H9GeO5.2ClH.Zr/c2*1-6-5-7(2)9(4)8(6)3;6-5(10)3(8)2(1-7)11-4(5)9;;;/h2*6H,1-4H3;2-3,7-8,10H,1,6H2;2*1H;/q2*-1;;;;+4/p-2/t;;2-,3+,5+;;;/m..0.../s1
InChIKeyJBYRLPILOBCGGJ-XNNZSQSRSA-L
XLogP-3.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.27
LogP ≤ 5-3.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173157296?
The IUPAC name of CID 173157296 (CID 173157296) is not available.
What is the SMILES notation for CID 173157296?
The canonical SMILES for CID 173157296 is CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.O=C1O[C@@H](CO)[C@@H](O)[C@]1(O)[GeH2].[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173157296?
The InChIKey is JBYRLPILOBCGGJ-XNNZSQSRSA-L. The full InChI is InChI=1S/2C9H13.C5H9GeO5.2ClH.Zr/c2*1-6-5-7(2)9(4)8(6)3;6-5(10)3(8)2(1-7)11-4(5)9;;;/h2*6H,1-4H3;2-3,7-8,10H,1,6H2;2*1H;/q2*-1;;;;+4/p-2/t;;2-,3+,5+;;;/m..0.../s1.
What are the key properties of CID 173157296?
CID 173157296 has a molecular weight of 626.27 g/mol, XLogP of -3.96, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173157296 is sourced from PubChem (CID 173157296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).