CID 87905907

C46H48BCl2F6N2O2Zr — CID 87905907

IUPAC—
SMILESCC(C)(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)(C)c1cc2c(-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*1-19(2,3)14-11-13-7-6-9-15(17(13)12-14)16-8-4-5-10-18(16)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*4-12H,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyYIGKYVMWQSJGSW-UHFFFAOYSA-L
MW947.83 g/mol
LogP14.03
Rot. Bonds6

About CID 87905907

CID 87905907 (PubChem CID 87905907) has the molecular formula C46H48BCl2F6N2O2Zr and a molecular weight of 947.83 g/mol.

Molecular Properties

Compound NameCID 87905907
PubChem CID87905907
Molecular FormulaC46H48BCl2F6N2O2Zr
Molecular Weight947.83 g/mol
Exact Mass945.21
IUPAC Name—
SMILESCC(C)(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)(C)c1cc2c(-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*1-19(2,3)14-11-13-7-6-9-15(17(13)12-14)16-8-4-5-10-18(16)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*4-12H,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyYIGKYVMWQSJGSW-UHFFFAOYSA-L
XLogP14.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.83
LogP ≤ 514.03
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 87905907?
The IUPAC name of CID 87905907 (CID 87905907) is not available.
What is the SMILES notation for CID 87905907?
The canonical SMILES for CID 87905907 is CC(C)(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl.
What is the InChIKey of CID 87905907?
The InChIKey is YIGKYVMWQSJGSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H18F3.C6H12BN2O2.2ClH.Zr/c2*1-19(2,3)14-11-13-7-6-9-15(17(13)12-14)16-8-4-5-10-18(16)20(21,22)23;1-3-5(10)8-7-9-6(11)4-2;;;/h2*4-12H,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87905907?
CID 87905907 has a molecular weight of 947.83 g/mol, XLogP of 14.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87905907 is sourced from PubChem (CID 87905907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).