CID 172801081

C32H44Cl2SiZr — CID 172801081

IUPAC—
SMILESCCCCc1ccc(C)c2[cH-]c(C)cc12.CCCCc1ccc(C)c2[cH-]c(C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C15H19.C2H6Si.2ClH.Zr/c2*1-4-5-6-13-8-7-12(3)14-9-11(2)10-15(13)14;1-3-2;;;/h2*7-10H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySGSCGQIPBOCSKD-UHFFFAOYSA-L
MW618.92 g/mol
LogP11.20
Rot. Bonds6

About CID 172801081

CID 172801081 (PubChem CID 172801081) has the molecular formula C32H44Cl2SiZr and a molecular weight of 618.92 g/mol.

Molecular Properties

Compound NameCID 172801081
PubChem CID172801081
Molecular FormulaC32H44Cl2SiZr
Molecular Weight618.92 g/mol
Exact Mass616.16
IUPAC Name—
SMILESCCCCc1ccc(C)c2[cH-]c(C)cc12.CCCCc1ccc(C)c2[cH-]c(C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C15H19.C2H6Si.2ClH.Zr/c2*1-4-5-6-13-8-7-12(3)14-9-11(2)10-15(13)14;1-3-2;;;/h2*7-10H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySGSCGQIPBOCSKD-UHFFFAOYSA-L
XLogP11.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.92
LogP ≤ 511.20
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 172801081?
The IUPAC name of CID 172801081 (CID 172801081) is not available.
What is the SMILES notation for CID 172801081?
The canonical SMILES for CID 172801081 is CCCCc1ccc(C)c2[cH-]c(C)cc12.CCCCc1ccc(C)c2[cH-]c(C)cc12.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 172801081?
The InChIKey is SGSCGQIPBOCSKD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H19.C2H6Si.2ClH.Zr/c2*1-4-5-6-13-8-7-12(3)14-9-11(2)10-15(13)14;1-3-2;;;/h2*7-10H,4-6H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172801081?
CID 172801081 has a molecular weight of 618.92 g/mol, XLogP of 11.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172801081 is sourced from PubChem (CID 172801081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).