CID 173317267

C39H31Cl2NSiZr — CID 173317267

IUPAC—
SMILESC[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc(-c2cc3c(-c4cnc5ccccc5c4)cccc3[cH-]2)cc1
InChIInChI=1S/C24H16N.C13H9.C2H6Si.2ClH.Zr/c1-2-7-17(8-3-1)20-13-18-10-6-11-22(23(18)15-20)21-14-19-9-4-5-12-24(19)25-16-21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h1-16H;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZACLRVVLVBHNPR-UHFFFAOYSA-L
MW703.90 g/mol
LogP11.66
Rot. Bonds2

About CID 173317267

CID 173317267 (PubChem CID 173317267) has the molecular formula C39H31Cl2NSiZr and a molecular weight of 703.90 g/mol.

Molecular Properties

Compound NameCID 173317267
PubChem CID173317267
Molecular FormulaC39H31Cl2NSiZr
Molecular Weight703.90 g/mol
Exact Mass701.06
IUPAC Name—
SMILESC[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc(-c2cc3c(-c4cnc5ccccc5c4)cccc3[cH-]2)cc1
InChIInChI=1S/C24H16N.C13H9.C2H6Si.2ClH.Zr/c1-2-7-17(8-3-1)20-13-18-10-6-11-22(23(18)15-20)21-14-19-9-4-5-12-24(19)25-16-21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h1-16H;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyZACLRVVLVBHNPR-UHFFFAOYSA-L
XLogP11.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.90
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 173317267?
The IUPAC name of CID 173317267 (CID 173317267) is not available.
What is the SMILES notation for CID 173317267?
The canonical SMILES for CID 173317267 is C[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.c1ccc(-c2cc3c(-c4cnc5ccccc5c4)cccc3[cH-]2)cc1.
What is the InChIKey of CID 173317267?
The InChIKey is ZACLRVVLVBHNPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H16N.C13H9.C2H6Si.2ClH.Zr/c1-2-7-17(8-3-1)20-13-18-10-6-11-22(23(18)15-20)21-14-19-9-4-5-12-24(19)25-16-21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h1-16H;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173317267?
CID 173317267 has a molecular weight of 703.90 g/mol, XLogP of 11.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173317267 is sourced from PubChem (CID 173317267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).