CID 173188085

C27H40Cl2NOSiZr — CID 173188085

IUPAC—
SMILESCCCCCCCCCCCC([NH-])=O.C[SiH]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C12H25NO.C2H7Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-2;;;/h1-5,7-8H,9H2;2-11H2,1H3,(H2,13,14);3H,1-2H3;2*1H;/q-1;;;;;+4/p-3
InChIKeyPCMATDHGGJMFIH-UHFFFAOYSA-K
MW584.84 g/mol
LogP9.44
Rot. Bonds10

About CID 173188085

CID 173188085 (PubChem CID 173188085) has the molecular formula C27H40Cl2NOSiZr and a molecular weight of 584.84 g/mol.

Molecular Properties

Compound NameCID 173188085
PubChem CID173188085
Molecular FormulaC27H40Cl2NOSiZr
Molecular Weight584.84 g/mol
Exact Mass582.13
IUPAC Name—
SMILESCCCCCCCCCCCC([NH-])=O.C[SiH]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C12H25NO.C2H7Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-2;;;/h1-5,7-8H,9H2;2-11H2,1H3,(H2,13,14);3H,1-2H3;2*1H;/q-1;;;;;+4/p-3
InChIKeyPCMATDHGGJMFIH-UHFFFAOYSA-K
XLogP9.44
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 173188085?
The IUPAC name of CID 173188085 (CID 173188085) is not available.
What is the SMILES notation for CID 173188085?
The canonical SMILES for CID 173188085 is CCCCCCCCCCCC([NH-])=O.C[SiH]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of CID 173188085?
The InChIKey is PCMATDHGGJMFIH-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C12H25NO.C2H7Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-2;;;/h1-5,7-8H,9H2;2-11H2,1H3,(H2,13,14);3H,1-2H3;2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173188085?
CID 173188085 has a molecular weight of 584.84 g/mol, XLogP of 9.44, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188085 is sourced from PubChem (CID 173188085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).