CID 173242048

C28H40Cl4N2SiZr — CID 173242048

IUPAC—
SMILESC[Si]C.Cc1cc2cc([N+](C)(C)C)ccc2[cH-]1.Cc1cc2cc([N+](C)(C)C)ccc2[cH-]1.Cl[Zr](Cl)(Cl)Cl
InChIInChI=1S/2C13H17N.C2H6Si.4ClH.Zr/c2*1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;1-3-2;;;;;/h2*5-9H,1-4H3;1-2H3;4*1H;/q;;;;;;;+4/p-4
InChIKeyGHCBQRQNYHLPRI-UHFFFAOYSA-J
MW665.76 g/mol
LogP9.67
Rot. Bonds2

About CID 173242048

CID 173242048 (PubChem CID 173242048) has the molecular formula C28H40Cl4N2SiZr and a molecular weight of 665.76 g/mol.

Molecular Properties

Compound NameCID 173242048
PubChem CID173242048
Molecular FormulaC28H40Cl4N2SiZr
Molecular Weight665.76 g/mol
Exact Mass662.08
IUPAC Name—
SMILESC[Si]C.Cc1cc2cc([N+](C)(C)C)ccc2[cH-]1.Cc1cc2cc([N+](C)(C)C)ccc2[cH-]1.Cl[Zr](Cl)(Cl)Cl
InChIInChI=1S/2C13H17N.C2H6Si.4ClH.Zr/c2*1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;1-3-2;;;;;/h2*5-9H,1-4H3;1-2H3;4*1H;/q;;;;;;;+4/p-4
InChIKeyGHCBQRQNYHLPRI-UHFFFAOYSA-J
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 59.67
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173242048?
The IUPAC name of CID 173242048 (CID 173242048) is not available.
What is the SMILES notation for CID 173242048?
The canonical SMILES for CID 173242048 is C[Si]C.Cc1cc2cc([N+](C)(C)C)ccc2[cH-]1.Cc1cc2cc([N+](C)(C)C)ccc2[cH-]1.Cl[Zr](Cl)(Cl)Cl.
What is the InChIKey of CID 173242048?
The InChIKey is GHCBQRQNYHLPRI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C13H17N.C2H6Si.4ClH.Zr/c2*1-10-7-11-5-6-13(14(2,3)4)9-12(11)8-10;1-3-2;;;;;/h2*5-9H,1-4H3;1-2H3;4*1H;/q;;;;;;;+4/p-4.
What are the key properties of CID 173242048?
CID 173242048 has a molecular weight of 665.76 g/mol, XLogP of 9.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173242048 is sourced from PubChem (CID 173242048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).