CID 87905979

C46H54BCl2N2O2Zr — CID 87905979

IUPAC—
SMILESCCC(=O)N[B]NC(=O)CC.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21.C6H12BN2O2.2ClH.Zr/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-5(10)8-7-9-6(11)4-2;;;/h2*5-14H,4H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyFVTXBMOXWFWXQD-UHFFFAOYSA-L
MW839.89 g/mol
LogP13.04
Rot. Bonds10

About CID 87905979

CID 87905979 (PubChem CID 87905979) has the molecular formula C46H54BCl2N2O2Zr and a molecular weight of 839.89 g/mol.

Molecular Properties

Compound NameCID 87905979
PubChem CID87905979
Molecular FormulaC46H54BCl2N2O2Zr
Molecular Weight839.89 g/mol
Exact Mass837.27
IUPAC Name—
SMILESCCC(=O)N[B]NC(=O)CC.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21.C6H12BN2O2.2ClH.Zr/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-5(10)8-7-9-6(11)4-2;;;/h2*5-14H,4H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyFVTXBMOXWFWXQD-UHFFFAOYSA-L
XLogP13.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.89
LogP ≤ 513.04
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 87905979?
The IUPAC name of CID 87905979 (CID 87905979) is not available.
What is the SMILES notation for CID 87905979?
The canonical SMILES for CID 87905979 is CCC(=O)N[B]NC(=O)CC.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 87905979?
The InChIKey is FVTXBMOXWFWXQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C6H12BN2O2.2ClH.Zr/c2*1-4-14(2)17-12-16-9-7-11-19(20(16)13-17)18-10-6-5-8-15(18)3;1-3-5(10)8-7-9-6(11)4-2;;;/h2*5-14H,4H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87905979?
CID 87905979 has a molecular weight of 839.89 g/mol, XLogP of 13.04, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87905979 is sourced from PubChem (CID 87905979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).