CID 87906228

C48H64BCl2NSi2Zr — CID 87906228

IUPAC—
SMILESCc1cccc(-c2cccc3[cH-]c(CC(C)C)cc23)c1C.Cc1cccc(-c2cccc3[cH-]c(CC(C)C)cc23)c1C.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C21H23.C6H18BNSi2.2ClH.Zr/c2*1-14(2)11-17-12-18-8-6-10-20(21(18)13-17)19-9-5-7-15(3)16(19)4;1-9(2,3)8(7)10(4,5)6;;;/h2*5-10,12-14H,11H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCJKNCPONFMOORB-UHFFFAOYSA-L
MW884.16 g/mol
LogP15.50
Rot. Bonds8

About CID 87906228

CID 87906228 (PubChem CID 87906228) has the molecular formula C48H64BCl2NSi2Zr and a molecular weight of 884.16 g/mol.

Molecular Properties

Compound NameCID 87906228
PubChem CID87906228
Molecular FormulaC48H64BCl2NSi2Zr
Molecular Weight884.16 g/mol
Exact Mass881.31
IUPAC Name—
SMILESCc1cccc(-c2cccc3[cH-]c(CC(C)C)cc23)c1C.Cc1cccc(-c2cccc3[cH-]c(CC(C)C)cc23)c1C.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C21H23.C6H18BNSi2.2ClH.Zr/c2*1-14(2)11-17-12-18-8-6-10-20(21(18)13-17)19-9-5-7-15(3)16(19)4;1-9(2,3)8(7)10(4,5)6;;;/h2*5-10,12-14H,11H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCJKNCPONFMOORB-UHFFFAOYSA-L
XLogP15.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.16
LogP ≤ 515.50
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 87906420
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CID 87906247
CID 87906391
CID 87906391
CID 87906128
CID 87906128
CID 87906277
CID 87906277
CID 87906409
CID 87906409
CID 87906305
CID 87906305
CID 87906253
CID 87906253
dichlorozirconium;2-methyl-1-[2-(2-methylpropyl)-1H-inden-1-id-4-yl]naphthalene
CID 174389435
dimethylsilylidenezirconium(2+);bis(1-[2-(2-methylpropyl)-1H-inden-1-id-4-yl]naphthalene);dichloride
CID 173142018
CID 87906249
CID 87906249

Frequently Asked Questions

What is the IUPAC name of CID 87906228?
The IUPAC name of CID 87906228 (CID 87906228) is not available.
What is the SMILES notation for CID 87906228?
The canonical SMILES for CID 87906228 is Cc1cccc(-c2cccc3[cH-]c(CC(C)C)cc23)c1C.Cc1cccc(-c2cccc3[cH-]c(CC(C)C)cc23)c1C.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of CID 87906228?
The InChIKey is CJKNCPONFMOORB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C6H18BNSi2.2ClH.Zr/c2*1-14(2)11-17-12-18-8-6-10-20(21(18)13-17)19-9-5-7-15(3)16(19)4;1-9(2,3)8(7)10(4,5)6;;;/h2*5-10,12-14H,11H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906228?
CID 87906228 has a molecular weight of 884.16 g/mol, XLogP of 15.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906228 is sourced from PubChem (CID 87906228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).