CID 173003570

C38H40Cl2SiZr — CID 173003570

IUPAC—
SMILESC[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C18H17.C2H6Si.2ClH.Zr/c2*1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNPHYYJKDWCAPBO-UHFFFAOYSA-L
MW686.95 g/mol
LogP12.47
Rot. Bonds2

About CID 173003570

CID 173003570 (PubChem CID 173003570) has the molecular formula C38H40Cl2SiZr and a molecular weight of 686.95 g/mol.

Molecular Properties

Compound NameCID 173003570
PubChem CID173003570
Molecular FormulaC38H40Cl2SiZr
Molecular Weight686.95 g/mol
Exact Mass684.13
IUPAC Name—
SMILESC[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C18H17.C2H6Si.2ClH.Zr/c2*1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNPHYYJKDWCAPBO-UHFFFAOYSA-L
XLogP12.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.95
LogP ≤ 512.47
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 173003570?
The IUPAC name of CID 173003570 (CID 173003570) is not available.
What is the SMILES notation for CID 173003570?
The canonical SMILES for CID 173003570 is C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173003570?
The InChIKey is NPHYYJKDWCAPBO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H17.C2H6Si.2ClH.Zr/c2*1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173003570?
CID 173003570 has a molecular weight of 686.95 g/mol, XLogP of 12.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173003570 is sourced from PubChem (CID 173003570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).