CID 87905974

C46H48BCl2F6N2O2Zr — CID 87905974

IUPAC—
SMILESCCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C20H18F3.C6H12BN2O2.2ClH.Zr/c2*1-2-3-7-14-12-15-8-6-10-16(18(15)13-14)17-9-4-5-11-19(17)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*4-6,8-13H,2-3,7H2,1H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyVQGOTROGRLOHRF-UHFFFAOYSA-L
MW947.83 g/mol
LogP14.12
Rot. Bonds12

About CID 87905974

CID 87905974 (PubChem CID 87905974) has the molecular formula C46H48BCl2F6N2O2Zr and a molecular weight of 947.83 g/mol.

Molecular Properties

Compound NameCID 87905974
PubChem CID87905974
Molecular FormulaC46H48BCl2F6N2O2Zr
Molecular Weight947.83 g/mol
Exact Mass945.21
IUPAC Name—
SMILESCCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C20H18F3.C6H12BN2O2.2ClH.Zr/c2*1-2-3-7-14-12-15-8-6-10-16(18(15)13-14)17-9-4-5-11-19(17)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*4-6,8-13H,2-3,7H2,1H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyVQGOTROGRLOHRF-UHFFFAOYSA-L
XLogP14.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.83
LogP ≤ 514.12
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 87905974?
The IUPAC name of CID 87905974 (CID 87905974) is not available.
What is the SMILES notation for CID 87905974?
The canonical SMILES for CID 87905974 is CCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 87905974?
The InChIKey is VQGOTROGRLOHRF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H18F3.C6H12BN2O2.2ClH.Zr/c2*1-2-3-7-14-12-15-8-6-10-16(18(15)13-14)17-9-4-5-11-19(17)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*4-6,8-13H,2-3,7H2,1H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87905974?
CID 87905974 has a molecular weight of 947.83 g/mol, XLogP of 14.12, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87905974 is sourced from PubChem (CID 87905974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).