CID 173222290

C31H48Cl2NSiZr — CID 173222290

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.CCCCCCCCCC[NH-].Cl.Cl.[Zr+2].c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C10H22N.C9H13.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11;1-6-5-7(2)9(4)8(6)3;;;/h1-10,13H;11H,2-10H2,1H3;6H,1-4H3;2*1H;/q;2*-1;;;+2
InChIKeyFZYRBFFATXKUGR-UHFFFAOYSA-N
MW624.95 g/mol
LogP8.82
Rot. Bonds10

About CID 173222290

CID 173222290 (PubChem CID 173222290) has the molecular formula C31H48Cl2NSiZr and a molecular weight of 624.95 g/mol.

Molecular Properties

Compound NameCID 173222290
PubChem CID173222290
Molecular FormulaC31H48Cl2NSiZr
Molecular Weight624.95 g/mol
Exact Mass622.20
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.CCCCCCCCCC[NH-].Cl.Cl.[Zr+2].c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C10H22N.C9H13.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11;1-6-5-7(2)9(4)8(6)3;;;/h1-10,13H;11H,2-10H2,1H3;6H,1-4H3;2*1H;/q;2*-1;;;+2
InChIKeyFZYRBFFATXKUGR-UHFFFAOYSA-N
XLogP8.82
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.95
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze CID 173222290 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173269338
CID 173269338
CID 173022144
CID 173022144
CID 173149692
CID 173149692
CID 173269297
CID 173269297
CID 173269010
CID 173269010
benzylsilylidenetitanium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 173149926
CID 175042659
CID 175042659
cobalt(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
CID 173069398
1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium;dihydrofluoride
CID 174493495
methylidenehafnium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 19351721
CID 175451349
CID 175451349
benzene;heptane;hexane;toluene
CID 160959480

Frequently Asked Questions

What is the IUPAC name of CID 173222290?
The IUPAC name of CID 173222290 (CID 173222290) is not available.
What is the SMILES notation for CID 173222290?
The canonical SMILES for CID 173222290 is CC1=[C-]C(C)C(C)=C1C.CCCCCCCCCC[NH-].Cl.Cl.[Zr+2].c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173222290?
The InChIKey is FZYRBFFATXKUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Si.C10H22N.C9H13.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11;1-6-5-7(2)9(4)8(6)3;;;/h1-10,13H;11H,2-10H2,1H3;6H,1-4H3;2*1H;/q;2*-1;;;+2.
What are the key properties of CID 173222290?
CID 173222290 has a molecular weight of 624.95 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173222290 is sourced from PubChem (CID 173222290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).