CID 87906132

C50H40BCl2F6N2O2Zr — CID 87906132

IUPAC—
SMILESCCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12
InChIInChI=1S/2C22H14F3.C6H12BN2O2.2ClH.Zr/c2*23-22(24,25)21-12-5-4-10-19(21)18-11-6-9-16-13-17(14-20(16)18)15-7-2-1-3-8-15;1-3-5(10)8-7-9-6(11)4-2;;;/h2*1-14H;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyVBOQOKARHCIALS-UHFFFAOYSA-L
MW987.81 g/mol
LogP14.77
Rot. Bonds8

About CID 87906132

CID 87906132 (PubChem CID 87906132) has the molecular formula C50H40BCl2F6N2O2Zr and a molecular weight of 987.81 g/mol.

Molecular Properties

Compound NameCID 87906132
PubChem CID87906132
Molecular FormulaC50H40BCl2F6N2O2Zr
Molecular Weight987.81 g/mol
Exact Mass985.15
IUPAC Name—
SMILESCCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12
InChIInChI=1S/2C22H14F3.C6H12BN2O2.2ClH.Zr/c2*23-22(24,25)21-12-5-4-10-19(21)18-11-6-9-16-13-17(14-20(16)18)15-7-2-1-3-8-15;1-3-5(10)8-7-9-6(11)4-2;;;/h2*1-14H;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyVBOQOKARHCIALS-UHFFFAOYSA-L
XLogP14.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.81
LogP ≤ 514.77
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of CID 87906132?
The IUPAC name of CID 87906132 (CID 87906132) is not available.
What is the SMILES notation for CID 87906132?
The canonical SMILES for CID 87906132 is CCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.
What is the InChIKey of CID 87906132?
The InChIKey is VBOQOKARHCIALS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H14F3.C6H12BN2O2.2ClH.Zr/c2*23-22(24,25)21-12-5-4-10-19(21)18-11-6-9-16-13-17(14-20(16)18)15-7-2-1-3-8-15;1-3-5(10)8-7-9-6(11)4-2;;;/h2*1-14H;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906132?
CID 87906132 has a molecular weight of 987.81 g/mol, XLogP of 14.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906132 is sourced from PubChem (CID 87906132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).