CID 172998985

C33H32Cl2SiZr — CID 172998985

IUPAC—
SMILESCCc1cc2c(-c3cccc(C)c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C18H17.C13H9.C2H6Si.2ClH.Zr/c1-3-14-11-16-8-5-9-17(18(16)12-14)15-7-4-6-13(2)10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-12H,3H2,1-2H3;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyXLYPKMHUAJSQND-UHFFFAOYSA-L
MW618.84 g/mol
LogP10.32
Rot. Bonds2

About CID 172998985

CID 172998985 (PubChem CID 172998985) has the molecular formula C33H32Cl2SiZr and a molecular weight of 618.84 g/mol.

Molecular Properties

Compound NameCID 172998985
PubChem CID172998985
Molecular FormulaC33H32Cl2SiZr
Molecular Weight618.84 g/mol
Exact Mass616.07
IUPAC Name—
SMILESCCc1cc2c(-c3cccc(C)c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C18H17.C13H9.C2H6Si.2ClH.Zr/c1-3-14-11-16-8-5-9-17(18(16)12-14)15-7-4-6-13(2)10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-12H,3H2,1-2H3;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyXLYPKMHUAJSQND-UHFFFAOYSA-L
XLogP10.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 510.32
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 172998985?
The IUPAC name of CID 172998985 (CID 172998985) is not available.
What is the SMILES notation for CID 172998985?
The canonical SMILES for CID 172998985 is CCc1cc2c(-c3cccc(C)c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of CID 172998985?
The InChIKey is XLYPKMHUAJSQND-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H17.C13H9.C2H6Si.2ClH.Zr/c1-3-14-11-16-8-5-9-17(18(16)12-14)15-7-4-6-13(2)10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-12H,3H2,1-2H3;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172998985?
CID 172998985 has a molecular weight of 618.84 g/mol, XLogP of 10.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998985 is sourced from PubChem (CID 172998985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).