CID 87906188

C42H40BCl2F6N2O2Zr — CID 87906188

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C20H18F3.C2H4BN2O2.2ClH.Zr/c2*1-2-3-7-14-12-15-8-6-10-16(18(15)13-14)17-9-4-5-11-19(17)20(21,22)23;6-1-4-3-5-2-7;;;/h2*4-6,8-13H,2-3,7H2,1H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeySAHCQHZGQGUMPS-UHFFFAOYSA-L
MW891.72 g/mol
LogP12.56
Rot. Bonds12

About CID 87906188

CID 87906188 (PubChem CID 87906188) has the molecular formula C42H40BCl2F6N2O2Zr and a molecular weight of 891.72 g/mol.

Molecular Properties

Compound NameCID 87906188
PubChem CID87906188
Molecular FormulaC42H40BCl2F6N2O2Zr
Molecular Weight891.72 g/mol
Exact Mass889.15
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C20H18F3.C2H4BN2O2.2ClH.Zr/c2*1-2-3-7-14-12-15-8-6-10-16(18(15)13-14)17-9-4-5-11-19(17)20(21,22)23;6-1-4-3-5-2-7;;;/h2*4-6,8-13H,2-3,7H2,1H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeySAHCQHZGQGUMPS-UHFFFAOYSA-L
XLogP12.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.72
LogP ≤ 512.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 87906188?
The IUPAC name of CID 87906188 (CID 87906188) is not available.
What is the SMILES notation for CID 87906188?
The canonical SMILES for CID 87906188 is CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(F)(F)F)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87906188?
The InChIKey is SAHCQHZGQGUMPS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H18F3.C2H4BN2O2.2ClH.Zr/c2*1-2-3-7-14-12-15-8-6-10-16(18(15)13-14)17-9-4-5-11-19(17)20(21,22)23;6-1-4-3-5-2-7;;;/h2*4-6,8-13H,2-3,7H2,1H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906188?
CID 87906188 has a molecular weight of 891.72 g/mol, XLogP of 12.56, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906188 is sourced from PubChem (CID 87906188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).