CID 87189259

C40H43Cl2NSiZr-4 — CID 87189259

IUPAC—
SMILESCC(C)C1=[C-]C2=CC(C)N(c3ccccc3)C2=C1.Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H17.C17H18N.2CH3.2ClH.Si.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-12(2)14-10-15-9-13(3)18(17(15)11-14)16-7-5-4-6-8-16;;;;;;/h3-13H,1-2H3;4-9,11-13H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRJESMJMOQHKSGW-UHFFFAOYSA-N
MW728.01 g/mol
LogP11.46
Rot. Bonds3

About CID 87189259

CID 87189259 (PubChem CID 87189259) has the molecular formula C40H43Cl2NSiZr-4 and a molecular weight of 728.01 g/mol.

Molecular Properties

Compound NameCID 87189259
PubChem CID87189259
Molecular FormulaC40H43Cl2NSiZr-4
Molecular Weight728.01 g/mol
Exact Mass725.16
IUPAC Name—
SMILESCC(C)C1=[C-]C2=CC(C)N(c3ccccc3)C2=C1.Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H17.C17H18N.2CH3.2ClH.Si.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-12(2)14-10-15-9-13(3)18(17(15)11-14)16-7-5-4-6-8-16;;;;;;/h3-13H,1-2H3;4-9,11-13H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRJESMJMOQHKSGW-UHFFFAOYSA-N
XLogP11.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.01
LogP ≤ 511.46
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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CID 87188273
CID 87188837
CID 87188837
CID 87188426
CID 87188426
CID 87188683
CID 87188683
CID 87847348
CID 87847348
CID 87189232
CID 87189232
CID 87188487
CID 87188487
CID 87188940
CID 87188940
CID 87142411
CID 87142411
dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
CID 87984278
CID 87188409
CID 87188409

Frequently Asked Questions

What is the IUPAC name of CID 87189259?
The IUPAC name of CID 87189259 (CID 87189259) is not available.
What is the SMILES notation for CID 87189259?
The canonical SMILES for CID 87189259 is CC(C)C1=[C-]C2=CC(C)N(c3ccccc3)C2=C1.Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87189259?
The InChIKey is RJESMJMOQHKSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17.C17H18N.2CH3.2ClH.Si.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-12(2)14-10-15-9-13(3)18(17(15)11-14)16-7-5-4-6-8-16;;;;;;/h3-13H,1-2H3;4-9,11-13H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87189259?
CID 87189259 has a molecular weight of 728.01 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87189259 is sourced from PubChem (CID 87189259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).