CID 173317453

C42H38Cl2N2SiZr — CID 173317453

IUPAC—
SMILESCCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H16N.C2H6Si.2ClH.Zr/c2*1-2-14-12-16-7-4-9-17(19(16)13-14)18-10-3-6-15-8-5-11-21-20(15)18;1-3-2;;;/h2*3-13H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOGASIGVTGROWDY-UHFFFAOYSA-L
MW761.00 g/mol
LogP12.84
Rot. Bonds4

About CID 173317453

CID 173317453 (PubChem CID 173317453) has the molecular formula C42H38Cl2N2SiZr and a molecular weight of 761.00 g/mol.

Molecular Properties

Compound NameCID 173317453
PubChem CID173317453
Molecular FormulaC42H38Cl2N2SiZr
Molecular Weight761.00 g/mol
Exact Mass758.12
IUPAC Name—
SMILESCCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H16N.C2H6Si.2ClH.Zr/c2*1-2-14-12-16-7-4-9-17(19(16)13-14)18-10-3-6-15-8-5-11-21-20(15)18;1-3-2;;;/h2*3-13H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOGASIGVTGROWDY-UHFFFAOYSA-L
XLogP12.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.00
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

dimethylsilylidenezirconium(2+);bis(8-(2-ethyl-1H-inden-1-id-4-yl)quinoline);dichloride
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bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
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CID 173317408
CID 173317408
CID 173098253
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CID 173098268
CID 173098268
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CID 172998737
dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
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CID 173192863
CID 173192863
CID 173087882
CID 173087882

Frequently Asked Questions

What is the IUPAC name of CID 173317453?
The IUPAC name of CID 173317453 (CID 173317453) is not available.
What is the SMILES notation for CID 173317453?
The canonical SMILES for CID 173317453 is CCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4cccnc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173317453?
The InChIKey is OGASIGVTGROWDY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H16N.C2H6Si.2ClH.Zr/c2*1-2-14-12-16-7-4-9-17(19(16)13-14)18-10-3-6-15-8-5-11-21-20(15)18;1-3-2;;;/h2*3-13H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173317453?
CID 173317453 has a molecular weight of 761.00 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173317453 is sourced from PubChem (CID 173317453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).