CID 87906366

C50H62BCl2N2O2Zr — CID 87906366

IUPAC—
SMILESCCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3cc(C)cc(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3cc(C)cc(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C6H12BN2O2.2ClH.Zr/c2*1-5-6-8-18-13-19-9-7-10-20(22(19)14-18)21-12-15(2)11-16(3)17(21)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
InChIKeyMXBNEFDPERGMBD-UHFFFAOYSA-L
MW896.00 g/mol
LogP13.94
Rot. Bonds12

About CID 87906366

CID 87906366 (PubChem CID 87906366) has the molecular formula C50H62BCl2N2O2Zr and a molecular weight of 896.00 g/mol.

Molecular Properties

Compound NameCID 87906366
PubChem CID87906366
Molecular FormulaC50H62BCl2N2O2Zr
Molecular Weight896.00 g/mol
Exact Mass893.33
IUPAC Name—
SMILESCCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3cc(C)cc(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3cc(C)cc(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C6H12BN2O2.2ClH.Zr/c2*1-5-6-8-18-13-19-9-7-10-20(22(19)14-18)21-12-15(2)11-16(3)17(21)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
InChIKeyMXBNEFDPERGMBD-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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Related Compounds

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CID 87906016
CID 87905859
CID 87905859
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CID 87906175
CID 87906175
CID 173192644
CID 173192644
CID 87905879
CID 87905879
dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
CID 174443615
CID 87906253
CID 87906253
CID 87906276
CID 87906276
CID 87906114
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CID 173192486

Frequently Asked Questions

What is the IUPAC name of CID 87906366?
The IUPAC name of CID 87906366 (CID 87906366) is not available.
What is the SMILES notation for CID 87906366?
The canonical SMILES for CID 87906366 is CCC(=O)N[B]NC(=O)CC.CCCCc1cc2c(-c3cc(C)cc(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3cc(C)cc(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 87906366?
The InChIKey is MXBNEFDPERGMBD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C6H12BN2O2.2ClH.Zr/c2*1-5-6-8-18-13-19-9-7-10-20(22(19)14-18)21-12-15(2)11-16(3)17(21)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 87906366?
CID 87906366 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 87906366 is sourced from PubChem (CID 87906366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).