CID 173241804

C38H42Cl4N2SiZr-2 — CID 173241804

IUPAC—
SMILESC[Si]C.Cc1cc2c(-c3ccc(N(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(N(C)C)cc3)cccc2[cH-]1.Cl[Zr](Cl)(Cl)Cl
InChIInChI=1S/2C18H18N.C2H6Si.4ClH.Zr/c2*1-13-11-15-5-4-6-17(18(15)12-13)14-7-9-16(10-8-14)19(2)3;1-3-2;;;;;/h2*4-12H,1-3H3;1-2H3;4*1H;/q2*-1;;;;;;+4/p-4
InChIKeyPFVXLGOFORNHIH-UHFFFAOYSA-J
MW787.89 g/mol
LogP12.74
Rot. Bonds4

About CID 173241804

CID 173241804 (PubChem CID 173241804) has the molecular formula C38H42Cl4N2SiZr-2 and a molecular weight of 787.89 g/mol.

Molecular Properties

Compound NameCID 173241804
PubChem CID173241804
Molecular FormulaC38H42Cl4N2SiZr-2
Molecular Weight787.89 g/mol
Exact Mass784.09
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(-c3ccc(N(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(N(C)C)cc3)cccc2[cH-]1.Cl[Zr](Cl)(Cl)Cl
InChIInChI=1S/2C18H18N.C2H6Si.4ClH.Zr/c2*1-13-11-15-5-4-6-17(18(15)12-13)14-7-9-16(10-8-14)19(2)3;1-3-2;;;;;/h2*4-12H,1-3H3;1-2H3;4*1H;/q2*-1;;;;;;+4/p-4
InChIKeyPFVXLGOFORNHIH-UHFFFAOYSA-J
XLogP12.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 512.74
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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dichlorozirconium;4-(4-ethylphenyl)-2-methyl-1H-inden-1-ide
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Frequently Asked Questions

What is the IUPAC name of CID 173241804?
The IUPAC name of CID 173241804 (CID 173241804) is not available.
What is the SMILES notation for CID 173241804?
The canonical SMILES for CID 173241804 is C[Si]C.Cc1cc2c(-c3ccc(N(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(N(C)C)cc3)cccc2[cH-]1.Cl[Zr](Cl)(Cl)Cl.
What is the InChIKey of CID 173241804?
The InChIKey is PFVXLGOFORNHIH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H18N.C2H6Si.4ClH.Zr/c2*1-13-11-15-5-4-6-17(18(15)12-13)14-7-9-16(10-8-14)19(2)3;1-3-2;;;;;/h2*4-12H,1-3H3;1-2H3;4*1H;/q2*-1;;;;;;+4/p-4.
What are the key properties of CID 173241804?
CID 173241804 has a molecular weight of 787.89 g/mol, XLogP of 12.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173241804 is sourced from PubChem (CID 173241804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).