CID 173207621

C22H36NOSiZr-5 — CID 173207621

IUPAC—
SMILESCCCCc1ccc(C([NH-])=O)c(C2=CC=CC2)c1.C[Si]C.[CH3-].[CH3-].[CH3-].[CH3-].[Zr]
InChIInChI=1S/C16H19NO.C2H6Si.4CH3.Zr/c1-2-3-6-12-9-10-14(16(17)18)15(11-12)13-7-4-5-8-13;1-3-2;;;;;/h4-5,7,9-11H,2-3,6,8H2,1H3,(H2,17,18);1-2H3;4*1H3;/q;;4*-1;/p-1
InChIKeyAXFRVKSAVOZHSK-UHFFFAOYSA-M
MW449.85 g/mol
LogP7.15
Rot. Bonds5

About CID 173207621

CID 173207621 (PubChem CID 173207621) has the molecular formula C22H36NOSiZr-5 and a molecular weight of 449.85 g/mol.

Molecular Properties

Compound NameCID 173207621
PubChem CID173207621
Molecular FormulaC22H36NOSiZr-5
Molecular Weight449.85 g/mol
Exact Mass448.16
IUPAC Name—
SMILESCCCCc1ccc(C([NH-])=O)c(C2=CC=CC2)c1.C[Si]C.[CH3-].[CH3-].[CH3-].[CH3-].[Zr]
InChIInChI=1S/C16H19NO.C2H6Si.4CH3.Zr/c1-2-3-6-12-9-10-14(16(17)18)15(11-12)13-7-4-5-8-13;1-3-2;;;;;/h4-5,7,9-11H,2-3,6,8H2,1H3,(H2,17,18);1-2H3;4*1H3;/q;;4*-1;/p-1
InChIKeyAXFRVKSAVOZHSK-UHFFFAOYSA-M
XLogP7.15
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.85
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 173207621?
The IUPAC name of CID 173207621 (CID 173207621) is not available.
What is the SMILES notation for CID 173207621?
The canonical SMILES for CID 173207621 is CCCCc1ccc(C([NH-])=O)c(C2=CC=CC2)c1.C[Si]C.[CH3-].[CH3-].[CH3-].[CH3-].[Zr].
What is the InChIKey of CID 173207621?
The InChIKey is AXFRVKSAVOZHSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19NO.C2H6Si.4CH3.Zr/c1-2-3-6-12-9-10-14(16(17)18)15(11-12)13-7-4-5-8-13;1-3-2;;;;;/h4-5,7,9-11H,2-3,6,8H2,1H3,(H2,17,18);1-2H3;4*1H3;/q;;4*-1;/p-1.
What are the key properties of CID 173207621?
CID 173207621 has a molecular weight of 449.85 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173207621 is sourced from PubChem (CID 173207621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).