CID 87906253

C44H50BCl2N2O2Zr — CID 87906253

IUPAC—
SMILESCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C21H23.C2H4BN2O2.2ClH.Zr/c2*1-5-7-17-12-18-8-6-9-20(21(18)13-17)19-11-10-14(2)15(3)16(19)4;6-1-4-3-5-2-7;;;/h2*6,8-13H,5,7H2,1-4H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyRYCAUGSACJKJSM-UHFFFAOYSA-L
MW811.84 g/mol
LogP11.60
Rot. Bonds10

About CID 87906253

CID 87906253 (PubChem CID 87906253) has the molecular formula C44H50BCl2N2O2Zr and a molecular weight of 811.84 g/mol.

Molecular Properties

Compound NameCID 87906253
PubChem CID87906253
Molecular FormulaC44H50BCl2N2O2Zr
Molecular Weight811.84 g/mol
Exact Mass809.24
IUPAC Name—
SMILESCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C21H23.C2H4BN2O2.2ClH.Zr/c2*1-5-7-17-12-18-8-6-9-20(21(18)13-17)19-11-10-14(2)15(3)16(19)4;6-1-4-3-5-2-7;;;/h2*6,8-13H,5,7H2,1-4H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyRYCAUGSACJKJSM-UHFFFAOYSA-L
XLogP11.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.84
LogP ≤ 511.60
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

CID 87906016
CID 87906016
CID 87906409
CID 87906409
CID 87905879
CID 87905879
CID 87906247
CID 87906247
CID 87906249
CID 87906249
CID 173190224
CID 173190224
CID 87905860
CID 87905860
CID 173190065
CID 173190065
CID 173072823
CID 173072823
CID 87905859
CID 87905859
CID 87906366
CID 87906366
CID 87906228
CID 87906228

Frequently Asked Questions

What is the IUPAC name of CID 87906253?
The IUPAC name of CID 87906253 (CID 87906253) is not available.
What is the SMILES notation for CID 87906253?
The canonical SMILES for CID 87906253 is CCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87906253?
The InChIKey is RYCAUGSACJKJSM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C2H4BN2O2.2ClH.Zr/c2*1-5-7-17-12-18-8-6-9-20(21(18)13-17)19-11-10-14(2)15(3)16(19)4;6-1-4-3-5-2-7;;;/h2*6,8-13H,5,7H2,1-4H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906253?
CID 87906253 has a molecular weight of 811.84 g/mol, XLogP of 11.60, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906253 is sourced from PubChem (CID 87906253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).