CID 87906114

C56H58BCl2N2O2Zr — CID 87906114

IUPAC—
SMILESCC(C)Cc1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)Cc1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl
InChIInChI=1S/2C25H23.C6H12BN2O2.2ClH.Zr/c2*1-18(2)15-20-11-6-7-13-23(20)24-14-8-12-21-16-22(17-25(21)24)19-9-4-3-5-10-19;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-14,16-18H,15H2,1-2H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyAOCFHVAMNGMMOZ-UHFFFAOYSA-L
MW964.03 g/mol
LogP15.13
Rot. Bonds12

About CID 87906114

CID 87906114 (PubChem CID 87906114) has the molecular formula C56H58BCl2N2O2Zr and a molecular weight of 964.03 g/mol.

Molecular Properties

Compound NameCID 87906114
PubChem CID87906114
Molecular FormulaC56H58BCl2N2O2Zr
Molecular Weight964.03 g/mol
Exact Mass961.30
IUPAC Name—
SMILESCC(C)Cc1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)Cc1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl
InChIInChI=1S/2C25H23.C6H12BN2O2.2ClH.Zr/c2*1-18(2)15-20-11-6-7-13-23(20)24-14-8-12-21-16-22(17-25(21)24)19-9-4-3-5-10-19;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-14,16-18H,15H2,1-2H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2
InChIKeyAOCFHVAMNGMMOZ-UHFFFAOYSA-L
XLogP15.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.03
LogP ≤ 515.13
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 87906303
CID 87906249
CID 87906249
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CID 173178428
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CID 87906016
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Frequently Asked Questions

What is the IUPAC name of CID 87906114?
The IUPAC name of CID 87906114 (CID 87906114) is not available.
What is the SMILES notation for CID 87906114?
The canonical SMILES for CID 87906114 is CC(C)Cc1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)Cc1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CCC(=O)N[B]NC(=O)CC.Cl[Zr+2]Cl.
What is the InChIKey of CID 87906114?
The InChIKey is AOCFHVAMNGMMOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H23.C6H12BN2O2.2ClH.Zr/c2*1-18(2)15-20-11-6-7-13-23(20)24-14-8-12-21-16-22(17-25(21)24)19-9-4-3-5-10-19;1-3-5(10)8-7-9-6(11)4-2;;;/h2*3-14,16-18H,15H2,1-2H3;3-4H2,1-2H3,(H,8,10)(H,9,11);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906114?
CID 87906114 has a molecular weight of 964.03 g/mol, XLogP of 15.13, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906114 is sourced from PubChem (CID 87906114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).