CID 173242985

C40H46Cl2S2SiZr+2 — CID 173242985

IUPAC—
SMILESCCc1cc2c(-c3ccc([S+](C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc([S+](C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C19H20S.C2H6Si.2ClH.Zr/c2*1-4-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2)3;1-3-2;;;/h2*5-13H,4H2,1-3H3;1-2H3;2*1H;/q;;;;;+4/p-2
InChIKeyWIDDLXMHURWRKF-UHFFFAOYSA-L
MW781.16 g/mol
LogP12.21
Rot. Bonds6

About CID 173242985

CID 173242985 (PubChem CID 173242985) has the molecular formula C40H46Cl2S2SiZr+2 and a molecular weight of 781.16 g/mol.

Molecular Properties

Compound NameCID 173242985
PubChem CID173242985
Molecular FormulaC40H46Cl2S2SiZr+2
Molecular Weight781.16 g/mol
Exact Mass778.12
IUPAC Name—
SMILESCCc1cc2c(-c3ccc([S+](C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc([S+](C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C19H20S.C2H6Si.2ClH.Zr/c2*1-4-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2)3;1-3-2;;;/h2*5-13H,4H2,1-3H3;1-2H3;2*1H;/q;;;;;+4/p-2
InChIKeyWIDDLXMHURWRKF-UHFFFAOYSA-L
XLogP12.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.16
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 173242985 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 173098253
CID 173098253
CID 172998756
CID 172998756
CID 172998737
CID 172998737
CID 173192432
CID 173192432
CID 173072823
CID 173072823
CID 173098186
CID 173098186
CID 173192550
CID 173192550
CID 173098268
CID 173098268
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
CID 173134162
CID 173134162
4-(4-bromophenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 174390644
CID 173246133
CID 173246133

Frequently Asked Questions

What is the IUPAC name of CID 173242985?
The IUPAC name of CID 173242985 (CID 173242985) is not available.
What is the SMILES notation for CID 173242985?
The canonical SMILES for CID 173242985 is CCc1cc2c(-c3ccc([S+](C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc([S+](C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173242985?
The InChIKey is WIDDLXMHURWRKF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H20S.C2H6Si.2ClH.Zr/c2*1-4-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2)3;1-3-2;;;/h2*5-13H,4H2,1-3H3;1-2H3;2*1H;/q;;;;;+4/p-2.
What are the key properties of CID 173242985?
CID 173242985 has a molecular weight of 781.16 g/mol, XLogP of 12.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173242985 is sourced from PubChem (CID 173242985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).