CID 173259193

C37H32Cl2N2SiZr — CID 173259193

IUPAC—
SMILESC[Si]c1ccccc1.Cc1cc2c(-c3ccccn3)cccc2[cH-]1.Cc1cc2c(-c3ccccn3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C15H12N.C7H8Si.2ClH.Zr/c2*1-11-9-12-5-4-6-13(14(12)10-11)15-7-2-3-8-16-15;1-8-7-5-3-2-4-6-7;;;/h2*2-10H,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBQQOQSGHBUAKAM-UHFFFAOYSA-L
MW694.89 g/mol
LogP10.30
Rot. Bonds3

About CID 173259193

CID 173259193 (PubChem CID 173259193) has the molecular formula C37H32Cl2N2SiZr and a molecular weight of 694.89 g/mol.

Molecular Properties

Compound NameCID 173259193
PubChem CID173259193
Molecular FormulaC37H32Cl2N2SiZr
Molecular Weight694.89 g/mol
Exact Mass692.08
IUPAC Name—
SMILESC[Si]c1ccccc1.Cc1cc2c(-c3ccccn3)cccc2[cH-]1.Cc1cc2c(-c3ccccn3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C15H12N.C7H8Si.2ClH.Zr/c2*1-11-9-12-5-4-6-13(14(12)10-11)15-7-2-3-8-16-15;1-8-7-5-3-2-4-6-7;;;/h2*2-10H,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBQQOQSGHBUAKAM-UHFFFAOYSA-L
XLogP10.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 510.30
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

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bis(trimethyl-(4-pyridin-2-yl-1H-inden-1-id-2-yl)silane);bis(zirconium(2+));dichloride
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dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
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CID 159391695
CID 159391695
CID 173192694
CID 173192694
CID 173192459
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CID 173063837

Frequently Asked Questions

What is the IUPAC name of CID 173259193?
The IUPAC name of CID 173259193 (CID 173259193) is not available.
What is the SMILES notation for CID 173259193?
The canonical SMILES for CID 173259193 is C[Si]c1ccccc1.Cc1cc2c(-c3ccccn3)cccc2[cH-]1.Cc1cc2c(-c3ccccn3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173259193?
The InChIKey is BQQOQSGHBUAKAM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H12N.C7H8Si.2ClH.Zr/c2*1-11-9-12-5-4-6-13(14(12)10-11)15-7-2-3-8-16-15;1-8-7-5-3-2-4-6-7;;;/h2*2-10H,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173259193?
CID 173259193 has a molecular weight of 694.89 g/mol, XLogP of 10.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173259193 is sourced from PubChem (CID 173259193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).