CID 87906301

C46H48BCl2F6N2O2Zr — CID 87906301

IUPAC—
SMILESCC(C)Cc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)Cc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl
InChIInChI=1S/2C20H18F3.C6H12BN2O2.2ClH.Zr/c2*1-13(2)10-14-11-15-6-5-8-16(18(15)12-14)17-7-3-4-9-19(17)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-9,11-13H,10H2,1-2H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyIVEGTSPXCMIISO-UHFFFAOYSA-L
MW947.83 g/mol
LogP13.84
Rot. Bonds10

About CID 87906301

CID 87906301 (PubChem CID 87906301) has the molecular formula C46H48BCl2F6N2O2Zr and a molecular weight of 947.83 g/mol.

Molecular Properties

Compound NameCID 87906301
PubChem CID87906301
Molecular FormulaC46H48BCl2F6N2O2Zr
Molecular Weight947.83 g/mol
Exact Mass945.21
IUPAC Name—
SMILESCC(C)Cc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)Cc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl
InChIInChI=1S/2C20H18F3.C6H12BN2O2.2ClH.Zr/c2*1-13(2)10-14-11-15-6-5-8-16(18(15)12-14)17-7-3-4-9-19(17)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-9,11-13H,10H2,1-2H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyIVEGTSPXCMIISO-UHFFFAOYSA-L
XLogP13.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.83
LogP ≤ 513.84
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 87906301?
The IUPAC name of CID 87906301 (CID 87906301) is not available.
What is the SMILES notation for CID 87906301?
The canonical SMILES for CID 87906301 is CC(C)Cc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)Cc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl.
What is the InChIKey of CID 87906301?
The InChIKey is IVEGTSPXCMIISO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H18F3.C6H12BN2O2.2ClH.Zr/c2*1-13(2)10-14-11-15-6-5-8-16(18(15)12-14)17-7-3-4-9-19(17)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-9,11-13H,10H2,1-2H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906301?
CID 87906301 has a molecular weight of 947.83 g/mol, XLogP of 13.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906301 is sourced from PubChem (CID 87906301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).