CID 87906240

C40H36BCl2F6N2O2Zr — CID 87906240

IUPAC—
SMILESCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C19H16F3.C2H4BN2O2.2ClH.Zr/c2*1-2-6-13-11-14-7-5-9-15(17(14)12-13)16-8-3-4-10-18(16)19(20,21)22;6-1-4-3-5-2-7;;;/h2*3-5,7-12H,2,6H2,1H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyXIERIKAEVVBTDZ-UHFFFAOYSA-L
MW863.67 g/mol
LogP11.78
Rot. Bonds10

About CID 87906240

CID 87906240 (PubChem CID 87906240) has the molecular formula C40H36BCl2F6N2O2Zr and a molecular weight of 863.67 g/mol.

Molecular Properties

Compound NameCID 87906240
PubChem CID87906240
Molecular FormulaC40H36BCl2F6N2O2Zr
Molecular Weight863.67 g/mol
Exact Mass861.12
IUPAC Name—
SMILESCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C19H16F3.C2H4BN2O2.2ClH.Zr/c2*1-2-6-13-11-14-7-5-9-15(17(14)12-13)16-8-3-4-10-18(16)19(20,21)22;6-1-4-3-5-2-7;;;/h2*3-5,7-12H,2,6H2,1H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyXIERIKAEVVBTDZ-UHFFFAOYSA-L
XLogP11.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.67
LogP ≤ 511.78
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 87906240?
The IUPAC name of CID 87906240 (CID 87906240) is not available.
What is the SMILES notation for CID 87906240?
The canonical SMILES for CID 87906240 is CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87906240?
The InChIKey is XIERIKAEVVBTDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H16F3.C2H4BN2O2.2ClH.Zr/c2*1-2-6-13-11-14-7-5-9-15(17(14)12-13)16-8-3-4-10-18(16)19(20,21)22;6-1-4-3-5-2-7;;;/h2*3-5,7-12H,2,6H2,1H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906240?
CID 87906240 has a molecular weight of 863.67 g/mol, XLogP of 11.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906240 is sourced from PubChem (CID 87906240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).