CID 173193865

C37H46Cl2SiZr — CID 173193865

IUPAC—
SMILESC[Si]c1ccccc1.Cc1cc2c(C(C)(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)(C)C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C15H19.C7H8Si.2ClH.Zr/c2*1-10-8-12-11(2)6-7-14(13(12)9-10)15(3,4)5;1-8-7-5-3-2-4-6-7;;;/h2*6-9H,1-5H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNEYDTDQTDKDHFO-UHFFFAOYSA-L
MW680.99 g/mol
LogP11.39
Rot. Bonds1

About CID 173193865

CID 173193865 (PubChem CID 173193865) has the molecular formula C37H46Cl2SiZr and a molecular weight of 680.99 g/mol.

Molecular Properties

Compound NameCID 173193865
PubChem CID173193865
Molecular FormulaC37H46Cl2SiZr
Molecular Weight680.99 g/mol
Exact Mass678.18
IUPAC Name—
SMILESC[Si]c1ccccc1.Cc1cc2c(C(C)(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)(C)C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C15H19.C7H8Si.2ClH.Zr/c2*1-10-8-12-11(2)6-7-14(13(12)9-10)15(3,4)5;1-8-7-5-3-2-4-6-7;;;/h2*6-9H,1-5H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNEYDTDQTDKDHFO-UHFFFAOYSA-L
XLogP11.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.99
LogP ≤ 511.39
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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Related Compounds

CID 173193871
CID 173193871
CID 173057300
CID 173057300
CID 159572183
CID 159572183
CID 173192733
CID 173192733
CID 172801081
CID 172801081
CID 173259193
CID 173259193
CID 173027702
CID 173027702
CID 173027351
CID 173027351
CID 173027545
CID 173027545
dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane
CID 87984345
CID 173193882
CID 173193882
titanium(4+);2,4,7-trimethyl-1H-inden-1-ide;trichloride
CID 160602181

Frequently Asked Questions

What is the IUPAC name of CID 173193865?
The IUPAC name of CID 173193865 (CID 173193865) is not available.
What is the SMILES notation for CID 173193865?
The canonical SMILES for CID 173193865 is C[Si]c1ccccc1.Cc1cc2c(C(C)(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)(C)C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173193865?
The InChIKey is NEYDTDQTDKDHFO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H19.C7H8Si.2ClH.Zr/c2*1-10-8-12-11(2)6-7-14(13(12)9-10)15(3,4)5;1-8-7-5-3-2-4-6-7;;;/h2*6-9H,1-5H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173193865?
CID 173193865 has a molecular weight of 680.99 g/mol, XLogP of 11.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173193865 is sourced from PubChem (CID 173193865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).