CID 173242066

C46H60Cl2I2N2SiZr — CID 173242066

IUPAC—
SMILESCC[N+](CC)(CC)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.CC[N+](CC)(CC)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr](Cl)(I)I
InChIInChI=1S/2C22H27N.C2H6Si.2ClH.2HI.Zr/c2*1-5-23(6-2,7-3)20-13-11-18(12-14-20)21-10-8-9-19-15-17(4)16-22(19)21;1-3-2;;;;;/h2*8-16H,5-7H2,1-4H3;1-2H3;4*1H;/q;;;;;;;+4/p-4
InChIKeyKCUYPBCZHGFJGX-UHFFFAOYSA-J
MW1085.02 g/mol
LogP15.74
Rot. Bonds10

About CID 173242066

CID 173242066 (PubChem CID 173242066) has the molecular formula C46H60Cl2I2N2SiZr and a molecular weight of 1085.02 g/mol.

Molecular Properties

Compound NameCID 173242066
PubChem CID173242066
Molecular FormulaC46H60Cl2I2N2SiZr
Molecular Weight1085.02 g/mol
Exact Mass1082.10
IUPAC Name—
SMILESCC[N+](CC)(CC)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.CC[N+](CC)(CC)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr](Cl)(I)I
InChIInChI=1S/2C22H27N.C2H6Si.2ClH.2HI.Zr/c2*1-5-23(6-2,7-3)20-13-11-18(12-14-20)21-10-8-9-19-15-17(4)16-22(19)21;1-3-2;;;;;/h2*8-16H,5-7H2,1-4H3;1-2H3;4*1H;/q;;;;;;;+4/p-4
InChIKeyKCUYPBCZHGFJGX-UHFFFAOYSA-J
XLogP15.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.02
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 173241804
CID 173241804
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
dichlorozirconium;4-(4-ethylphenyl)-2-methyl-1H-inden-1-ide
CID 140997786
CID 173098253
CID 173098253
CID 173241895
CID 173241895
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 142736081
CID 173003570
CID 173003570
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
CID 173168918
CID 173168918

Frequently Asked Questions

What is the IUPAC name of CID 173242066?
The IUPAC name of CID 173242066 (CID 173242066) is not available.
What is the SMILES notation for CID 173242066?
The canonical SMILES for CID 173242066 is CC[N+](CC)(CC)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.CC[N+](CC)(CC)c1ccc(-c2cccc3[cH-]c(C)cc23)cc1.C[Si]C.Cl[Zr](Cl)(I)I.
What is the InChIKey of CID 173242066?
The InChIKey is KCUYPBCZHGFJGX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C22H27N.C2H6Si.2ClH.2HI.Zr/c2*1-5-23(6-2,7-3)20-13-11-18(12-14-20)21-10-8-9-19-15-17(4)16-22(19)21;1-3-2;;;;;/h2*8-16H,5-7H2,1-4H3;1-2H3;4*1H;/q;;;;;;;+4/p-4.
What are the key properties of CID 173242066?
CID 173242066 has a molecular weight of 1085.02 g/mol, XLogP of 15.74, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173242066 is sourced from PubChem (CID 173242066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).