CID 172998684

C34H28Cl6SiZr — CID 172998684

IUPAC—
SMILESC[Si]C.Cc1cc2c(-c3cccc(Cl)c3Cl)cccc2[cH-]1.Cc1cc2c(-c3cccc(Cl)c3Cl)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C16H11Cl2.C2H6Si.2ClH.Zr/c2*1-10-8-11-4-2-5-12(14(11)9-10)13-6-3-7-15(17)16(13)18;1-3-2;;;/h2*2-9H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRCUOBHQKHWTPIA-UHFFFAOYSA-L
MW768.63 g/mol
LogP13.85
Rot. Bonds2

About CID 172998684

CID 172998684 (PubChem CID 172998684) has the molecular formula C34H28Cl6SiZr and a molecular weight of 768.63 g/mol.

Molecular Properties

Compound NameCID 172998684
PubChem CID172998684
Molecular FormulaC34H28Cl6SiZr
Molecular Weight768.63 g/mol
Exact Mass763.91
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(-c3cccc(Cl)c3Cl)cccc2[cH-]1.Cc1cc2c(-c3cccc(Cl)c3Cl)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C16H11Cl2.C2H6Si.2ClH.Zr/c2*1-10-8-11-4-2-5-12(14(11)9-10)13-6-3-7-15(17)16(13)18;1-3-2;;;/h2*2-9H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRCUOBHQKHWTPIA-UHFFFAOYSA-L
XLogP13.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.63
LogP ≤ 513.85
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 172998684?
The IUPAC name of CID 172998684 (CID 172998684) is not available.
What is the SMILES notation for CID 172998684?
The canonical SMILES for CID 172998684 is C[Si]C.Cc1cc2c(-c3cccc(Cl)c3Cl)cccc2[cH-]1.Cc1cc2c(-c3cccc(Cl)c3Cl)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 172998684?
The InChIKey is RCUOBHQKHWTPIA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H11Cl2.C2H6Si.2ClH.Zr/c2*1-10-8-11-4-2-5-12(14(11)9-10)13-6-3-7-15(17)16(13)18;1-3-2;;;/h2*2-9H,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172998684?
CID 172998684 has a molecular weight of 768.63 g/mol, XLogP of 13.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998684 is sourced from PubChem (CID 172998684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).