CID 174645912

C37H34Cl2SiZr — CID 174645912

IUPAC—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C22H19.C13H9.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-15H,1-2H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRIORVCWYQIVKKA-UHFFFAOYSA-L
MW668.90 g/mol
LogP12.38
Rot. Bonds2

About CID 174645912

CID 174645912 (PubChem CID 174645912) has the molecular formula C37H34Cl2SiZr and a molecular weight of 668.90 g/mol.

Molecular Properties

Compound NameCID 174645912
PubChem CID174645912
Molecular FormulaC37H34Cl2SiZr
Molecular Weight668.90 g/mol
Exact Mass666.09
IUPAC Name—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C22H19.C13H9.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-15H,1-2H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyRIORVCWYQIVKKA-UHFFFAOYSA-L
XLogP12.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.90
LogP ≤ 512.38
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 174645912?
The IUPAC name of CID 174645912 (CID 174645912) is not available.
What is the SMILES notation for CID 174645912?
The canonical SMILES for CID 174645912 is CC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 174645912?
The InChIKey is RIORVCWYQIVKKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H19.C13H9.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-15H,1-2H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 174645912?
CID 174645912 has a molecular weight of 668.90 g/mol, XLogP of 12.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174645912 is sourced from PubChem (CID 174645912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).