CID 87906303

C48H58BCl2N2O2Zr — CID 87906303

IUPAC—
SMILESCC(C)Cc1ccccc1-c1cccc2[cH-]c(C(C)(C)C)cc12.CC(C)Cc1ccccc1-c1cccc2[cH-]c(C(C)(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C23H27.C2H4BN2O2.2ClH.Zr/c2*1-16(2)13-17-9-6-7-11-20(17)21-12-8-10-18-14-19(15-22(18)21)23(3,4)5;6-1-4-3-5-2-7;;;/h2*6-12,14-16H,13H2,1-5H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeySSBULCSDSRCIIX-UHFFFAOYSA-L
MW867.95 g/mol
LogP12.83
Rot. Bonds10

About CID 87906303

CID 87906303 (PubChem CID 87906303) has the molecular formula C48H58BCl2N2O2Zr and a molecular weight of 867.95 g/mol.

Molecular Properties

Compound NameCID 87906303
PubChem CID87906303
Molecular FormulaC48H58BCl2N2O2Zr
Molecular Weight867.95 g/mol
Exact Mass865.30
IUPAC Name—
SMILESCC(C)Cc1ccccc1-c1cccc2[cH-]c(C(C)(C)C)cc12.CC(C)Cc1ccccc1-c1cccc2[cH-]c(C(C)(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C23H27.C2H4BN2O2.2ClH.Zr/c2*1-16(2)13-17-9-6-7-11-20(17)21-12-8-10-18-14-19(15-22(18)21)23(3,4)5;6-1-4-3-5-2-7;;;/h2*6-12,14-16H,13H2,1-5H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeySSBULCSDSRCIIX-UHFFFAOYSA-L
XLogP12.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.95
LogP ≤ 512.83
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 87906303?
The IUPAC name of CID 87906303 (CID 87906303) is not available.
What is the SMILES notation for CID 87906303?
The canonical SMILES for CID 87906303 is CC(C)Cc1ccccc1-c1cccc2[cH-]c(C(C)(C)C)cc12.CC(C)Cc1ccccc1-c1cccc2[cH-]c(C(C)(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87906303?
The InChIKey is SSBULCSDSRCIIX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C2H4BN2O2.2ClH.Zr/c2*1-16(2)13-17-9-6-7-11-20(17)21-12-8-10-18-14-19(15-22(18)21)23(3,4)5;6-1-4-3-5-2-7;;;/h2*6-12,14-16H,13H2,1-5H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906303?
CID 87906303 has a molecular weight of 867.95 g/mol, XLogP of 12.83, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906303 is sourced from PubChem (CID 87906303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).