CID 87906017

C44H44BCl2F6N2O2Zr — CID 87906017

IUPAC—
SMILESCCC(=O)N[B]NC(=O)CC.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C19H16F3.C6H12BN2O2.2ClH.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;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-5,7-12H,2,6H2,1H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeySXCJRHVKJCVJHJ-UHFFFAOYSA-L
MW919.78 g/mol
LogP13.34
Rot. Bonds10

About CID 87906017

CID 87906017 (PubChem CID 87906017) has the molecular formula C44H44BCl2F6N2O2Zr and a molecular weight of 919.78 g/mol.

Molecular Properties

Compound NameCID 87906017
PubChem CID87906017
Molecular FormulaC44H44BCl2F6N2O2Zr
Molecular Weight919.78 g/mol
Exact Mass917.18
IUPAC Name—
SMILESCCC(=O)N[B]NC(=O)CC.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C19H16F3.C6H12BN2O2.2ClH.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;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-5,7-12H,2,6H2,1H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeySXCJRHVKJCVJHJ-UHFFFAOYSA-L
XLogP13.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.78
LogP ≤ 513.34
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 87906017?
The IUPAC name of CID 87906017 (CID 87906017) is not available.
What is the SMILES notation for CID 87906017?
The canonical SMILES for CID 87906017 is CCC(=O)N[B]NC(=O)CC.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 87906017?
The InChIKey is SXCJRHVKJCVJHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H16F3.C6H12BN2O2.2ClH.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;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-5,7-12H,2,6H2,1H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906017?
CID 87906017 has a molecular weight of 919.78 g/mol, XLogP of 13.34, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906017 is sourced from PubChem (CID 87906017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).