CID 87906409

C46H54BCl2N2O2Zr — CID 87906409

IUPAC—
SMILESCCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C22H25.C2H4BN2O2.2ClH.Zr/c2*1-4-8-18-9-5-6-11-20(18)21-12-7-10-19-14-17(13-16(2)3)15-22(19)21;6-1-4-3-5-2-7;;;/h2*5-7,9-12,14-16H,4,8,13H2,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyMWQGPGCHBZVPSH-UHFFFAOYSA-L
MW839.89 g/mol
LogP12.14
Rot. Bonds14

About CID 87906409

CID 87906409 (PubChem CID 87906409) has the molecular formula C46H54BCl2N2O2Zr and a molecular weight of 839.89 g/mol.

Molecular Properties

Compound NameCID 87906409
PubChem CID87906409
Molecular FormulaC46H54BCl2N2O2Zr
Molecular Weight839.89 g/mol
Exact Mass837.27
IUPAC Name—
SMILESCCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C22H25.C2H4BN2O2.2ClH.Zr/c2*1-4-8-18-9-5-6-11-20(18)21-12-7-10-19-14-17(13-16(2)3)15-22(19)21;6-1-4-3-5-2-7;;;/h2*5-7,9-12,14-16H,4,8,13H2,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyMWQGPGCHBZVPSH-UHFFFAOYSA-L
XLogP12.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.89
LogP ≤ 512.14
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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Related Compounds

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CID 87905879
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CID 87905859
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Frequently Asked Questions

What is the IUPAC name of CID 87906409?
The IUPAC name of CID 87906409 (CID 87906409) is not available.
What is the SMILES notation for CID 87906409?
The canonical SMILES for CID 87906409 is CCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.CCCc1ccccc1-c1cccc2[cH-]c(CC(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87906409?
The InChIKey is MWQGPGCHBZVPSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C2H4BN2O2.2ClH.Zr/c2*1-4-8-18-9-5-6-11-20(18)21-12-7-10-19-14-17(13-16(2)3)15-22(19)21;6-1-4-3-5-2-7;;;/h2*5-7,9-12,14-16H,4,8,13H2,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906409?
CID 87906409 has a molecular weight of 839.89 g/mol, XLogP of 12.14, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906409 is sourced from PubChem (CID 87906409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).