CID 172692853

C36H46Cl2SiZr — CID 172692853

IUPAC—
SMILESC[SiH]C.Cc1c(C)c(C)[c-](C)c1C.Cl.Cl.[Zr+3].c1ccc(C[c-]2cccc2)cc1.c1ccc(C[c-]2cccc2)cc1
InChIInChI=1S/2C12H11.C10H15.C2H7Si.2ClH.Zr/c2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-6-7(2)9(4)10(5)8(6)3;1-3-2;;;/h2*1-9H,10H2;1-5H3;3H,1-2H3;2*1H;/q3*-1;;;;+3
InChIKeyRXABIDYLTHAXNB-UHFFFAOYSA-N
MW668.98 g/mol
LogP10.30
Rot. Bonds4

About CID 172692853

CID 172692853 (PubChem CID 172692853) has the molecular formula C36H46Cl2SiZr and a molecular weight of 668.98 g/mol.

Molecular Properties

Compound NameCID 172692853
PubChem CID172692853
Molecular FormulaC36H46Cl2SiZr
Molecular Weight668.98 g/mol
Exact Mass666.18
IUPAC Name—
SMILESC[SiH]C.Cc1c(C)c(C)[c-](C)c1C.Cl.Cl.[Zr+3].c1ccc(C[c-]2cccc2)cc1.c1ccc(C[c-]2cccc2)cc1
InChIInChI=1S/2C12H11.C10H15.C2H7Si.2ClH.Zr/c2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-6-7(2)9(4)10(5)8(6)3;1-3-2;;;/h2*1-9H,10H2;1-5H3;3H,1-2H3;2*1H;/q3*-1;;;;+3
InChIKeyRXABIDYLTHAXNB-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.98
LogP ≤ 510.30
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'}

Analyze CID 172692853 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

1,1'-biphenyl;chromium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 11986587
1,2,3,4,5-pentamethylcyclopenta-1,3-diene;ruthenium(2+)
CID 154465312
2-methyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);diiodide
CID 172756825
bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);bis(titanium(4+));diiodide
CID 172696941
cobalt;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);1,2,3,4,5-pentamethylcyclopentane
CID 11987162
nickel;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;1,2,3,4,5-pentamethylcyclopentane
CID 11984772
azane;1-benzyl-2,3-dimethylbenzene;hydrochloride
CID 174867327
1,2,3,4,5-pentamethylcyclopenta-1,3-diene;trichlorozirconium
CID 12827918
dichloromolybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene)
CID 155669320
iron(2+);methanone;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 174537314
sodium phenylmethanamine
CID 172793696
methanedithiolate;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;1,2,3,4,5-pentamethylcyclopentane;ytterbium
CID 11985810

Frequently Asked Questions

What is the IUPAC name of CID 172692853?
The IUPAC name of CID 172692853 (CID 172692853) is not available.
What is the SMILES notation for CID 172692853?
The canonical SMILES for CID 172692853 is C[SiH]C.Cc1c(C)c(C)[c-](C)c1C.Cl.Cl.[Zr+3].c1ccc(C[c-]2cccc2)cc1.c1ccc(C[c-]2cccc2)cc1.
What is the InChIKey of CID 172692853?
The InChIKey is RXABIDYLTHAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11.C10H15.C2H7Si.2ClH.Zr/c2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-6-7(2)9(4)10(5)8(6)3;1-3-2;;;/h2*1-9H,10H2;1-5H3;3H,1-2H3;2*1H;/q3*-1;;;;+3.
What are the key properties of CID 172692853?
CID 172692853 has a molecular weight of 668.98 g/mol, XLogP of 10.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172692853 is sourced from PubChem (CID 172692853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).