CID 173027545

C48H48Cl2SiZr — CID 173027545

IUPAC—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc4ccccc34)ccc(C(C)(C)C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C24H23.C22H19.C2H6Si.2ClH.Zr/c1-16-14-21-20(12-13-23(22(21)15-16)24(2,3)4)19-11-7-9-17-8-5-6-10-18(17)19;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-2;;;/h5-15H,1-4H3;3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGINRQYZBUZESKH-UHFFFAOYSA-L
MW815.13 g/mol
LogP15.65
Rot. Bonds3

About CID 173027545

CID 173027545 (PubChem CID 173027545) has the molecular formula C48H48Cl2SiZr and a molecular weight of 815.13 g/mol.

Molecular Properties

Compound NameCID 173027545
PubChem CID173027545
Molecular FormulaC48H48Cl2SiZr
Molecular Weight815.13 g/mol
Exact Mass812.19
IUPAC Name—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc4ccccc34)ccc(C(C)(C)C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C24H23.C22H19.C2H6Si.2ClH.Zr/c1-16-14-21-20(12-13-23(22(21)15-16)24(2,3)4)19-11-7-9-17-8-5-6-10-18(17)19;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-2;;;/h5-15H,1-4H3;3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGINRQYZBUZESKH-UHFFFAOYSA-L
XLogP15.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.13
LogP ≤ 515.65
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 173027545 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 173103967
CID 173103967
CID 173190058
CID 173190058
CID 174645912
CID 174645912
1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride
CID 87421410
CID 173027702
CID 173027702
CID 87188626
CID 87188626
CID 173198730
CID 173198730
CID 173027253
CID 173027253
CID 173027319
CID 173027319
CID 173027512
CID 173027512
CID 87188426
CID 87188426
CID 173027504
CID 173027504

Frequently Asked Questions

What is the IUPAC name of CID 173027545?
The IUPAC name of CID 173027545 (CID 173027545) is not available.
What is the SMILES notation for CID 173027545?
The canonical SMILES for CID 173027545 is CC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc4ccccc34)ccc(C(C)(C)C)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027545?
The InChIKey is GINRQYZBUZESKH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23.C22H19.C2H6Si.2ClH.Zr/c1-16-14-21-20(12-13-23(22(21)15-16)24(2,3)4)19-11-7-9-17-8-5-6-10-18(17)19;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-2;;;/h5-15H,1-4H3;3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027545?
CID 173027545 has a molecular weight of 815.13 g/mol, XLogP of 15.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027545 is sourced from PubChem (CID 173027545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).