CID 87906249

C48H58BCl2N2O2Zr — CID 87906249

IUPAC—
SMILESCCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3cccc(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3cccc(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C6H12BN2O2.2ClH.Zr/c2*1-4-5-9-17-13-18-10-7-12-20(21(18)14-17)19-11-6-8-15(2)16(19)3;1-3-5(10)8-7-9-6(11)4-2;;;/h2*6-8,10-14H,4-5,9H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyGCSKOKLLYMSSHK-UHFFFAOYSA-L
MW867.95 g/mol
LogP13.32
Rot. Bonds12

About CID 87906249

CID 87906249 (PubChem CID 87906249) has the molecular formula C48H58BCl2N2O2Zr and a molecular weight of 867.95 g/mol.

Molecular Properties

Compound NameCID 87906249
PubChem CID87906249
Molecular FormulaC48H58BCl2N2O2Zr
Molecular Weight867.95 g/mol
Exact Mass865.30
IUPAC Name—
SMILESCCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3cccc(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3cccc(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C6H12BN2O2.2ClH.Zr/c2*1-4-5-9-17-13-18-10-7-12-20(21(18)14-17)19-11-6-8-15(2)16(19)3;1-3-5(10)8-7-9-6(11)4-2;;;/h2*6-8,10-14H,4-5,9H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyGCSKOKLLYMSSHK-UHFFFAOYSA-L
XLogP13.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.95
LogP ≤ 513.32
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 87906249?
The IUPAC name of CID 87906249 (CID 87906249) is not available.
What is the SMILES notation for CID 87906249?
The canonical SMILES for CID 87906249 is CCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3cccc(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3cccc(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 87906249?
The InChIKey is GCSKOKLLYMSSHK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C6H12BN2O2.2ClH.Zr/c2*1-4-5-9-17-13-18-10-7-12-20(21(18)14-17)19-11-6-8-15(2)16(19)3;1-3-5(10)8-7-9-6(11)4-2;;;/h2*6-8,10-14H,4-5,9H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906249?
CID 87906249 has a molecular weight of 867.95 g/mol, XLogP of 13.32, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906249 is sourced from PubChem (CID 87906249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).