CID 173246204

C39H43Cl2SiZr-3 — CID 173246204

IUPAC—
SMILESCCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C22H25.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-3-5-8-18-15-20-9-6-10-21(22(20)16-18)19-13-11-17(7-4-2)12-14-19;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h6,9-16H,3-5,7-8H2,1-2H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyJWODYYUEQIKMRD-UHFFFAOYSA-L
MW701.99 g/mol
LogP12.73
Rot. Bonds6

About CID 173246204

CID 173246204 (PubChem CID 173246204) has the molecular formula C39H43Cl2SiZr-3 and a molecular weight of 701.99 g/mol.

Molecular Properties

Compound NameCID 173246204
PubChem CID173246204
Molecular FormulaC39H43Cl2SiZr-3
Molecular Weight701.99 g/mol
Exact Mass699.16
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C22H25.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-3-5-8-18-15-20-9-6-10-21(22(20)16-18)19-13-11-17(7-4-2)12-14-19;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h6,9-16H,3-5,7-8H2,1-2H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyJWODYYUEQIKMRD-UHFFFAOYSA-L
XLogP12.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.99
LogP ≤ 512.73
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 173246204?
The IUPAC name of CID 173246204 (CID 173246204) is not available.
What is the SMILES notation for CID 173246204?
The canonical SMILES for CID 173246204 is CCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173246204?
The InChIKey is JWODYYUEQIKMRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-3-5-8-18-15-20-9-6-10-21(22(20)16-18)19-13-11-17(7-4-2)12-14-19;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h6,9-16H,3-5,7-8H2,1-2H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2.
What are the key properties of CID 173246204?
CID 173246204 has a molecular weight of 701.99 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246204 is sourced from PubChem (CID 173246204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).