CID 87906260

C40H36BCl2F6N2O2Zr — CID 87906260

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C19H16F3.C2H4BN2O2.2ClH.Zr/c2*1-12(2)14-10-13-6-5-8-15(17(13)11-14)16-7-3-4-9-18(16)19(20,21)22;6-1-4-3-5-2-7;;;/h2*3-12H,1-2H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyBVLJPJFLGJQZMA-UHFFFAOYSA-L
MW863.67 g/mol
LogP12.12
Rot. Bonds8

About CID 87906260

CID 87906260 (PubChem CID 87906260) has the molecular formula C40H36BCl2F6N2O2Zr and a molecular weight of 863.67 g/mol.

Molecular Properties

Compound NameCID 87906260
PubChem CID87906260
Molecular FormulaC40H36BCl2F6N2O2Zr
Molecular Weight863.67 g/mol
Exact Mass861.12
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C19H16F3.C2H4BN2O2.2ClH.Zr/c2*1-12(2)14-10-13-6-5-8-15(17(13)11-14)16-7-3-4-9-18(16)19(20,21)22;6-1-4-3-5-2-7;;;/h2*3-12H,1-2H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyBVLJPJFLGJQZMA-UHFFFAOYSA-L
XLogP12.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.67
LogP ≤ 512.12
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 87906260?
The IUPAC name of CID 87906260 (CID 87906260) is not available.
What is the SMILES notation for CID 87906260?
The canonical SMILES for CID 87906260 is CC(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87906260?
The InChIKey is BVLJPJFLGJQZMA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H16F3.C2H4BN2O2.2ClH.Zr/c2*1-12(2)14-10-13-6-5-8-15(17(13)11-14)16-7-3-4-9-18(16)19(20,21)22;6-1-4-3-5-2-7;;;/h2*3-12H,1-2H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906260?
CID 87906260 has a molecular weight of 863.67 g/mol, XLogP of 12.12, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906260 is sourced from PubChem (CID 87906260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).