CID 87905879

C48H58BCl2N2O2Zr — CID 87905879

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C23H27.C2H4BN2O2.2ClH.Zr/c2*1-5-6-10-17-15-18-11-9-13-19(21(18)16-17)20-12-7-8-14-22(20)23(2,3)4;6-1-4-3-5-2-7;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyJVOKLMZQSKNPDY-UHFFFAOYSA-L
MW867.95 g/mol
LogP13.12
Rot. Bonds12

About CID 87905879

CID 87905879 (PubChem CID 87905879) has the molecular formula C48H58BCl2N2O2Zr and a molecular weight of 867.95 g/mol.

Molecular Properties

Compound NameCID 87905879
PubChem CID87905879
Molecular FormulaC48H58BCl2N2O2Zr
Molecular Weight867.95 g/mol
Exact Mass865.30
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C23H27.C2H4BN2O2.2ClH.Zr/c2*1-5-6-10-17-15-18-11-9-13-19(21(18)16-17)20-12-7-8-14-22(20)23(2,3)4;6-1-4-3-5-2-7;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyJVOKLMZQSKNPDY-UHFFFAOYSA-L
XLogP13.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.95
LogP ≤ 513.12
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 87905879?
The IUPAC name of CID 87905879 (CID 87905879) is not available.
What is the SMILES notation for CID 87905879?
The canonical SMILES for CID 87905879 is CCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87905879?
The InChIKey is JVOKLMZQSKNPDY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C2H4BN2O2.2ClH.Zr/c2*1-5-6-10-17-15-18-11-9-13-19(21(18)16-17)20-12-7-8-14-22(20)23(2,3)4;6-1-4-3-5-2-7;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87905879?
CID 87905879 has a molecular weight of 867.95 g/mol, XLogP of 13.12, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87905879 is sourced from PubChem (CID 87905879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).