CID 173072882

C48H56Cl2SiZr — CID 173072882

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C24H27.C22H23.C2H6Si.2ClH.Zr/c1-17(2)22-15-21-9-6-10-23(24(21)16-22)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h6,9-18H,3-5,7-8H2,1-2H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOOOHETZNMMCUFR-UHFFFAOYSA-L
MW823.19 g/mol
LogP16.14
Rot. Bonds5

About CID 173072882

CID 173072882 (PubChem CID 173072882) has the molecular formula C48H56Cl2SiZr and a molecular weight of 823.19 g/mol.

Molecular Properties

Compound NameCID 173072882
PubChem CID173072882
Molecular FormulaC48H56Cl2SiZr
Molecular Weight823.19 g/mol
Exact Mass820.26
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C24H27.C22H23.C2H6Si.2ClH.Zr/c1-17(2)22-15-21-9-6-10-23(24(21)16-22)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h6,9-18H,3-5,7-8H2,1-2H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOOOHETZNMMCUFR-UHFFFAOYSA-L
XLogP16.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.19
LogP ≤ 516.14
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 173072882?
The IUPAC name of CID 173072882 (CID 173072882) is not available.
What is the SMILES notation for CID 173072882?
The canonical SMILES for CID 173072882 is CC(C)c1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C4CCCCC4)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173072882?
The InChIKey is OOOHETZNMMCUFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H27.C22H23.C2H6Si.2ClH.Zr/c1-17(2)22-15-21-9-6-10-23(24(21)16-22)20-13-11-19(12-14-20)18-7-4-3-5-8-18;1-16-14-20-8-5-9-21(22(20)15-16)19-12-10-18(11-13-19)17-6-3-2-4-7-17;1-3-2;;;/h6,9-18H,3-5,7-8H2,1-2H3;5,8-15,17H,2-4,6-7H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173072882?
CID 173072882 has a molecular weight of 823.19 g/mol, XLogP of 16.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173072882 is sourced from PubChem (CID 173072882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).