CID 87906247

C42H46BCl2N2O2Zr — CID 87906247

IUPAC—
SMILESCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C20H21.C2H4BN2O2.2ClH.Zr/c2*1-14(2)11-16-12-17-8-6-10-19(20(17)13-16)18-9-5-4-7-15(18)3;6-1-4-3-5-2-7;;;/h2*4-10,12-14H,11H2,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyRAJAUBZXGZGSKP-UHFFFAOYSA-L
MW783.78 g/mol
LogP10.85
Rot. Bonds10

About CID 87906247

CID 87906247 (PubChem CID 87906247) has the molecular formula C42H46BCl2N2O2Zr and a molecular weight of 783.78 g/mol.

Molecular Properties

Compound NameCID 87906247
PubChem CID87906247
Molecular FormulaC42H46BCl2N2O2Zr
Molecular Weight783.78 g/mol
Exact Mass781.21
IUPAC Name—
SMILESCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C20H21.C2H4BN2O2.2ClH.Zr/c2*1-14(2)11-16-12-17-8-6-10-19(20(17)13-16)18-9-5-4-7-15(18)3;6-1-4-3-5-2-7;;;/h2*4-10,12-14H,11H2,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyRAJAUBZXGZGSKP-UHFFFAOYSA-L
XLogP10.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.78
LogP ≤ 510.85
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 87906247?
The IUPAC name of CID 87906247 (CID 87906247) is not available.
What is the SMILES notation for CID 87906247?
The canonical SMILES for CID 87906247 is Cc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87906247?
The InChIKey is RAJAUBZXGZGSKP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C2H4BN2O2.2ClH.Zr/c2*1-14(2)11-16-12-17-8-6-10-19(20(17)13-16)18-9-5-4-7-15(18)3;6-1-4-3-5-2-7;;;/h2*4-10,12-14H,11H2,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906247?
CID 87906247 has a molecular weight of 783.78 g/mol, XLogP of 10.85, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906247 is sourced from PubChem (CID 87906247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).