CID 87906024

C46H32BCl2F6N2O2Zr — CID 87906024

IUPAC—
SMILESCl[Zr+2]Cl.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.O=CN[B]NC=O
InChIInChI=1S/2C22H14F3.C2H4BN2O2.2ClH.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;6-1-4-3-5-2-7;;;/h2*1-14H;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyXFDNKWUSUFTWDJ-UHFFFAOYSA-L
MW931.70 g/mol
LogP13.21
Rot. Bonds8

About CID 87906024

CID 87906024 (PubChem CID 87906024) has the molecular formula C46H32BCl2F6N2O2Zr and a molecular weight of 931.70 g/mol.

Molecular Properties

Compound NameCID 87906024
PubChem CID87906024
Molecular FormulaC46H32BCl2F6N2O2Zr
Molecular Weight931.70 g/mol
Exact Mass929.09
IUPAC Name—
SMILESCl[Zr+2]Cl.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.O=CN[B]NC=O
InChIInChI=1S/2C22H14F3.C2H4BN2O2.2ClH.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;6-1-4-3-5-2-7;;;/h2*1-14H;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyXFDNKWUSUFTWDJ-UHFFFAOYSA-L
XLogP13.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.70
LogP ≤ 513.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 87906024?
The IUPAC name of CID 87906024 (CID 87906024) is not available.
What is the SMILES notation for CID 87906024?
The canonical SMILES for CID 87906024 is Cl[Zr+2]Cl.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.FC(F)(F)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.O=CN[B]NC=O.
What is the InChIKey of CID 87906024?
The InChIKey is XFDNKWUSUFTWDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H14F3.C2H4BN2O2.2ClH.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;6-1-4-3-5-2-7;;;/h2*1-14H;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906024?
CID 87906024 has a molecular weight of 931.70 g/mol, XLogP of 13.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906024 is sourced from PubChem (CID 87906024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).