CID 173190058

C46H56Cl2SiZr — CID 173190058

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-15(2)17-13-16-9-8-11-18(20(16)14-17)19-10-6-7-12-21(19)22(3,4)5;1-3-2;;;/h2*6-15H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQDDMXALEDRPHGN-UHFFFAOYSA-L
MW799.17 g/mol
LogP15.46
Rot. Bonds4

About CID 173190058

CID 173190058 (PubChem CID 173190058) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173190058
PubChem CID173190058
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-15(2)17-13-16-9-8-11-18(20(16)14-17)19-10-6-7-12-21(19)22(3,4)5;1-3-2;;;/h2*6-15H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQDDMXALEDRPHGN-UHFFFAOYSA-L
XLogP15.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 515.46
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173190058?
The IUPAC name of CID 173190058 (CID 173190058) is not available.
What is the SMILES notation for CID 173190058?
The canonical SMILES for CID 173190058 is CC(C)c1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173190058?
The InChIKey is QDDMXALEDRPHGN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-15(2)17-13-16-9-8-11-18(20(16)14-17)19-10-6-7-12-21(19)22(3,4)5;1-3-2;;;/h2*6-15H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173190058?
CID 173190058 has a molecular weight of 799.17 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190058 is sourced from PubChem (CID 173190058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).