CID 87906175

C48H58BCl2N2O2Zr — CID 87906175

IUPAC—
SMILESCCC(=O)N[B]NC(=O)CC.CCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C6H12BN2O2.2ClH.Zr/c2*1-4-17-8-5-6-10-19(17)20-11-7-9-18-13-16(12-15(2)3)14-21(18)20;1-3-5(10)8-7-9-6(11)4-2;;;/h2*5-11,13-15H,4,12H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyJCMGGBYAXLFWNG-UHFFFAOYSA-L
MW867.95 g/mol
LogP12.92
Rot. Bonds12

About CID 87906175

CID 87906175 (PubChem CID 87906175) has the molecular formula C48H58BCl2N2O2Zr and a molecular weight of 867.95 g/mol.

Molecular Properties

Compound NameCID 87906175
PubChem CID87906175
Molecular FormulaC48H58BCl2N2O2Zr
Molecular Weight867.95 g/mol
Exact Mass865.30
IUPAC Name—
SMILESCCC(=O)N[B]NC(=O)CC.CCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C6H12BN2O2.2ClH.Zr/c2*1-4-17-8-5-6-10-19(17)20-11-7-9-18-13-16(12-15(2)3)14-21(18)20;1-3-5(10)8-7-9-6(11)4-2;;;/h2*5-11,13-15H,4,12H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyJCMGGBYAXLFWNG-UHFFFAOYSA-L
XLogP12.92
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 ≤ 512.92
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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Related Compounds

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CID 87906114
CID 87906409
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CID 87906249
CID 173192432
CID 173192432
CID 87905979
CID 87905979
CID 87906016
CID 87906016
CID 87905907
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CID 173190042

Frequently Asked Questions

What is the IUPAC name of CID 87906175?
The IUPAC name of CID 87906175 (CID 87906175) is not available.
What is the SMILES notation for CID 87906175?
The canonical SMILES for CID 87906175 is CCC(=O)N[B]NC(=O)CC.CCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl.
What is the InChIKey of CID 87906175?
The InChIKey is JCMGGBYAXLFWNG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C6H12BN2O2.2ClH.Zr/c2*1-4-17-8-5-6-10-19(17)20-11-7-9-18-13-16(12-15(2)3)14-21(18)20;1-3-5(10)8-7-9-6(11)4-2;;;/h2*5-11,13-15H,4,12H2,1-3H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906175?
CID 87906175 has a molecular weight of 867.95 g/mol, XLogP of 12.92, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906175 is sourced from PubChem (CID 87906175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).