CID 173027346

C48H58Cl2SiZr — CID 173027346

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C25H29.C21H23.C2H6Si.2ClH.Zr/c1-25(2,3)22-14-12-19(13-15-22)23-11-7-10-20-16-21(17-24(20)23)18-8-5-4-6-9-18;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBICGHFUXRWXMHY-UHFFFAOYSA-L
MW825.21 g/mol
LogP15.87
Rot. Bonds3

About CID 173027346

CID 173027346 (PubChem CID 173027346) has the molecular formula C48H58Cl2SiZr and a molecular weight of 825.21 g/mol.

Molecular Properties

Compound NameCID 173027346
PubChem CID173027346
Molecular FormulaC48H58Cl2SiZr
Molecular Weight825.21 g/mol
Exact Mass822.27
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C25H29.C21H23.C2H6Si.2ClH.Zr/c1-25(2,3)22-14-12-19(13-15-22)23-11-7-10-20-16-21(17-24(20)23)18-8-5-4-6-9-18;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBICGHFUXRWXMHY-UHFFFAOYSA-L
XLogP15.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.21
LogP ≤ 515.87
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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Frequently Asked Questions

What is the IUPAC name of CID 173027346?
The IUPAC name of CID 173027346 (CID 173027346) is not available.
What is the SMILES notation for CID 173027346?
The canonical SMILES for CID 173027346 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027346?
The InChIKey is BICGHFUXRWXMHY-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H29.C21H23.C2H6Si.2ClH.Zr/c1-25(2,3)22-14-12-19(13-15-22)23-11-7-10-20-16-21(17-24(20)23)18-8-5-4-6-9-18;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027346?
CID 173027346 has a molecular weight of 825.21 g/mol, XLogP of 15.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027346 is sourced from PubChem (CID 173027346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).