CID 87906016

C50H62BCl2N2O2Zr — CID 87906016

IUPAC—
SMILESCCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C6H12BN2O2.2ClH.Zr/c2*1-5-6-8-18-13-19-9-7-10-21(22(19)14-18)20-12-11-15(2)16(3)17(20)4;1-3-5(10)8-7-9-6(11)4-2;;;/h2*7,9-14H,5-6,8H2,1-4H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyKGEZRAMMPWXSEE-UHFFFAOYSA-L
MW896.00 g/mol
LogP13.94
Rot. Bonds12

About CID 87906016

CID 87906016 (PubChem CID 87906016) has the molecular formula C50H62BCl2N2O2Zr and a molecular weight of 896.00 g/mol.

Molecular Properties

Compound NameCID 87906016
PubChem CID87906016
Molecular FormulaC50H62BCl2N2O2Zr
Molecular Weight896.00 g/mol
Exact Mass893.33
IUPAC Name—
SMILESCCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C6H12BN2O2.2ClH.Zr/c2*1-5-6-8-18-13-19-9-7-10-21(22(19)14-18)20-12-11-15(2)16(3)17(20)4;1-3-5(10)8-7-9-6(11)4-2;;;/h2*7,9-14H,5-6,8H2,1-4H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyKGEZRAMMPWXSEE-UHFFFAOYSA-L
XLogP13.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.00
LogP ≤ 513.94
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 87906016?
The IUPAC name of CID 87906016 (CID 87906016) is not available.
What is the SMILES notation for CID 87906016?
The canonical SMILES for CID 87906016 is CCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 87906016?
The InChIKey is KGEZRAMMPWXSEE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C6H12BN2O2.2ClH.Zr/c2*1-5-6-8-18-13-19-9-7-10-21(22(19)14-18)20-12-11-15(2)16(3)17(20)4;1-3-5(10)8-7-9-6(11)4-2;;;/h2*7,9-14H,5-6,8H2,1-4H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906016?
CID 87906016 has a molecular weight of 896.00 g/mol, XLogP of 13.94, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906016 is sourced from PubChem (CID 87906016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).