CID 173072823

C40H44Cl2SiZr — CID 173072823

IUPAC—
SMILESCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C19H19.C2H6Si.2ClH.Zr/c2*1-3-5-15-12-17-6-4-7-18(19(17)13-15)16-10-8-14(2)9-11-16;1-3-2;;;/h2*4,6-13H,3,5H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYQDDZLTWHOEHMK-UHFFFAOYSA-L
MW715.01 g/mol
LogP13.14
Rot. Bonds6

About CID 173072823

CID 173072823 (PubChem CID 173072823) has the molecular formula C40H44Cl2SiZr and a molecular weight of 715.01 g/mol.

Molecular Properties

Compound NameCID 173072823
PubChem CID173072823
Molecular FormulaC40H44Cl2SiZr
Molecular Weight715.01 g/mol
Exact Mass712.16
IUPAC Name—
SMILESCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C19H19.C2H6Si.2ClH.Zr/c2*1-3-5-15-12-17-6-4-7-18(19(17)13-15)16-10-8-14(2)9-11-16;1-3-2;;;/h2*4,6-13H,3,5H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYQDDZLTWHOEHMK-UHFFFAOYSA-L
XLogP13.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.01
LogP ≤ 513.14
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 173072823 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

dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
CID 174443615
CID 173098253
CID 173098253
hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride
CID 87960910
CID 173192644
CID 173192644
CID 173190224
CID 173190224
CID 173190065
CID 173190065
CID 173192486
CID 173192486
CID 173072952
CID 173072952
CID 173246869
CID 173246869
CID 173098186
CID 173098186
CID 173068361
CID 173068361
CID 173068302
CID 173068302

Frequently Asked Questions

What is the IUPAC name of CID 173072823?
The IUPAC name of CID 173072823 (CID 173072823) is not available.
What is the SMILES notation for CID 173072823?
The canonical SMILES for CID 173072823 is CCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173072823?
The InChIKey is YQDDZLTWHOEHMK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H19.C2H6Si.2ClH.Zr/c2*1-3-5-15-12-17-6-4-7-18(19(17)13-15)16-10-8-14(2)9-11-16;1-3-2;;;/h2*4,6-13H,3,5H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173072823?
CID 173072823 has a molecular weight of 715.01 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173072823 is sourced from PubChem (CID 173072823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).