CID 87905860

C40H42BCl2N2O2Zr — CID 87905860

IUPAC—
SMILESCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.Cc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C19H19.C2H4BN2O2.2ClH.Zr/c2*1-13(2)16-11-15-8-6-10-18(19(15)12-16)17-9-5-4-7-14(17)3;6-1-4-3-5-2-7;;;/h2*4-13H,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyBUPKJKTXGBWWGL-UHFFFAOYSA-L
MW755.73 g/mol
LogP10.70
Rot. Bonds8

About CID 87905860

CID 87905860 (PubChem CID 87905860) has the molecular formula C40H42BCl2N2O2Zr and a molecular weight of 755.73 g/mol.

Molecular Properties

Compound NameCID 87905860
PubChem CID87905860
Molecular FormulaC40H42BCl2N2O2Zr
Molecular Weight755.73 g/mol
Exact Mass753.18
IUPAC Name—
SMILESCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.Cc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O
InChIInChI=1S/2C19H19.C2H4BN2O2.2ClH.Zr/c2*1-13(2)16-11-15-8-6-10-18(19(15)12-16)17-9-5-4-7-14(17)3;6-1-4-3-5-2-7;;;/h2*4-13H,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2
InChIKeyBUPKJKTXGBWWGL-UHFFFAOYSA-L
XLogP10.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.73
LogP ≤ 510.70
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 87905860?
The IUPAC name of CID 87905860 (CID 87905860) is not available.
What is the SMILES notation for CID 87905860?
The canonical SMILES for CID 87905860 is Cc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.Cc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.Cl[Zr+2]Cl.O=CN[B]NC=O.
What is the InChIKey of CID 87905860?
The InChIKey is BUPKJKTXGBWWGL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H19.C2H4BN2O2.2ClH.Zr/c2*1-13(2)16-11-15-8-6-10-18(19(15)12-16)17-9-5-4-7-14(17)3;6-1-4-3-5-2-7;;;/h2*4-13H,1-3H3;1-2H,(H,4,6)(H,5,7);2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87905860?
CID 87905860 has a molecular weight of 755.73 g/mol, XLogP of 10.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87905860 is sourced from PubChem (CID 87905860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).