CID 173299646

C30H40Cl2SiZr — CID 173299646

IUPAC—
SMILESCCCc1cc2c(C)ccc(C)c2[cH-]1.CCCc1cc2c(C)ccc(C)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C14H17.C2H6Si.2ClH.Zr/c2*1-4-5-12-8-13-10(2)6-7-11(3)14(13)9-12;1-3-2;;;/h2*6-9H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyMPEFZIVIRKGEFX-UHFFFAOYSA-L
MW590.87 g/mol
LogP10.42
Rot. Bonds4

About CID 173299646

CID 173299646 (PubChem CID 173299646) has the molecular formula C30H40Cl2SiZr and a molecular weight of 590.87 g/mol.

Molecular Properties

Compound NameCID 173299646
PubChem CID173299646
Molecular FormulaC30H40Cl2SiZr
Molecular Weight590.87 g/mol
Exact Mass588.13
IUPAC Name—
SMILESCCCc1cc2c(C)ccc(C)c2[cH-]1.CCCc1cc2c(C)ccc(C)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C14H17.C2H6Si.2ClH.Zr/c2*1-4-5-12-8-13-10(2)6-7-11(3)14(13)9-12;1-3-2;;;/h2*6-9H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyMPEFZIVIRKGEFX-UHFFFAOYSA-L
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 510.42
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 173299646 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 172801081
CID 172801081
CID 173178817
CID 173178817
CID 173193882
CID 173193882
CID 173072823
CID 173072823
CID 173098437
CID 173098437
CID 173190224
CID 173190224
CID 173057300
CID 173057300
CID 173027512
CID 173027512
CID 173190065
CID 173190065
CID 173098447
CID 173098447
CID 159572183
CID 159572183
CID 173088262
CID 173088262

Frequently Asked Questions

What is the IUPAC name of CID 173299646?
The IUPAC name of CID 173299646 (CID 173299646) is not available.
What is the SMILES notation for CID 173299646?
The canonical SMILES for CID 173299646 is CCCc1cc2c(C)ccc(C)c2[cH-]1.CCCc1cc2c(C)ccc(C)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173299646?
The InChIKey is MPEFZIVIRKGEFX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.C2H6Si.2ClH.Zr/c2*1-4-5-12-8-13-10(2)6-7-11(3)14(13)9-12;1-3-2;;;/h2*6-9H,4-5H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173299646?
CID 173299646 has a molecular weight of 590.87 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173299646 is sourced from PubChem (CID 173299646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).