CID 173175646

C43H48Cl2SiZr — CID 173175646

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C25H29.C16H13.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;1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;2-11H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYVDFQPJCLBQDSW-UHFFFAOYSA-L
MW755.07 g/mol
LogP14.27
Rot. Bonds3

About CID 173175646

CID 173175646 (PubChem CID 173175646) has the molecular formula C43H48Cl2SiZr and a molecular weight of 755.07 g/mol.

Molecular Properties

Compound NameCID 173175646
PubChem CID173175646
Molecular FormulaC43H48Cl2SiZr
Molecular Weight755.07 g/mol
Exact Mass752.19
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C25H29.C16H13.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;1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;2-11H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYVDFQPJCLBQDSW-UHFFFAOYSA-L
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.07
LogP ≤ 514.27
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 173175646?
The IUPAC name of CID 173175646 (CID 173175646) is not available.
What is the SMILES notation for CID 173175646?
The canonical SMILES for CID 173175646 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173175646?
The InChIKey is YVDFQPJCLBQDSW-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H29.C16H13.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;1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-3-2;;;/h7,10-18H,4-6,8-9H2,1-3H3;2-11H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173175646?
CID 173175646 has a molecular weight of 755.07 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173175646 is sourced from PubChem (CID 173175646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).