CID 173178900

C44H52Cl2SiZr — CID 173178900

IUPAC—
SMILESCCc1cc2c(-c3cc(C)cc(C)c3)c(CC)ccc2[cH-]1.CCc1cc2c(-c3cc(C)cc(C)c3)c(CC)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-5-16-12-18-8-7-17(6-2)21(20(18)13-16)19-10-14(3)9-15(4)11-19;1-3-2;;;/h2*7-13H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZUWKTVYPABECBJ-UHFFFAOYSA-L
MW771.12 g/mol
LogP14.10
Rot. Bonds6

About CID 173178900

CID 173178900 (PubChem CID 173178900) has the molecular formula C44H52Cl2SiZr and a molecular weight of 771.12 g/mol.

Molecular Properties

Compound NameCID 173178900
PubChem CID173178900
Molecular FormulaC44H52Cl2SiZr
Molecular Weight771.12 g/mol
Exact Mass768.23
IUPAC Name—
SMILESCCc1cc2c(-c3cc(C)cc(C)c3)c(CC)ccc2[cH-]1.CCc1cc2c(-c3cc(C)cc(C)c3)c(CC)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-5-16-12-18-8-7-17(6-2)21(20(18)13-16)19-10-14(3)9-15(4)11-19;1-3-2;;;/h2*7-13H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZUWKTVYPABECBJ-UHFFFAOYSA-L
XLogP14.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.12
LogP ≤ 514.10
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 173178900 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 173178024
CID 173178024
CID 173098268
CID 173098268
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-diethyl-1H-inden-1-ide;dichlorozirconium
CID 87884053
CID 173178913
CID 173178913
dichlorozirconium;4-(3,5-dimethylphenyl)-2,5-dipropyl-1H-inden-1-ide
CID 87884251
CID 173177886
CID 173177886
CID 173098253
CID 173098253
CID 173098301
CID 173098301
CID 173178313
CID 173178313
CID 173178223
CID 173178223
CID 173192432
CID 173192432
CID 173178033
CID 173178033

Frequently Asked Questions

What is the IUPAC name of CID 173178900?
The IUPAC name of CID 173178900 (CID 173178900) is not available.
What is the SMILES notation for CID 173178900?
The canonical SMILES for CID 173178900 is CCc1cc2c(-c3cc(C)cc(C)c3)c(CC)ccc2[cH-]1.CCc1cc2c(-c3cc(C)cc(C)c3)c(CC)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178900?
The InChIKey is ZUWKTVYPABECBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-5-16-12-18-8-7-17(6-2)21(20(18)13-16)19-10-14(3)9-15(4)11-19;1-3-2;;;/h2*7-13H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178900?
CID 173178900 has a molecular weight of 771.12 g/mol, XLogP of 14.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178900 is sourced from PubChem (CID 173178900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).