CID 87906391

C52H72BCl2NSi2Zr — CID 87906391

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C23H27.C6H18BNSi2.2ClH.Zr/c2*1-4-6-10-18-15-19-11-9-14-22(23(19)16-18)21-13-8-7-12-20(21)17(3)5-2;1-9(2,3)8(7)10(4,5)6;;;/h2*7-9,11-17H,4-6,10H2,1-3H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKWLNUZBUJXYKCJ-UHFFFAOYSA-L
MW940.27 g/mol
LogP17.58
Rot. Bonds14

About CID 87906391

CID 87906391 (PubChem CID 87906391) has the molecular formula C52H72BCl2NSi2Zr and a molecular weight of 940.27 g/mol.

Molecular Properties

Compound NameCID 87906391
PubChem CID87906391
Molecular FormulaC52H72BCl2NSi2Zr
Molecular Weight940.27 g/mol
Exact Mass937.37
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C23H27.C6H18BNSi2.2ClH.Zr/c2*1-4-6-10-18-15-19-11-9-14-22(23(19)16-18)21-13-8-7-12-20(21)17(3)5-2;1-9(2,3)8(7)10(4,5)6;;;/h2*7-9,11-17H,4-6,10H2,1-3H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKWLNUZBUJXYKCJ-UHFFFAOYSA-L
XLogP17.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.27
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 87906305
CID 87906305
CID 87905879
CID 87905879
CID 173246768
CID 173246768
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CID 173190065

Frequently Asked Questions

What is the IUPAC name of CID 87906391?
The IUPAC name of CID 87906391 (CID 87906391) is not available.
What is the SMILES notation for CID 87906391?
The canonical SMILES for CID 87906391 is CCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)CC)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of CID 87906391?
The InChIKey is KWLNUZBUJXYKCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C6H18BNSi2.2ClH.Zr/c2*1-4-6-10-18-15-19-11-9-14-22(23(19)16-18)21-13-8-7-12-20(21)17(3)5-2;1-9(2,3)8(7)10(4,5)6;;;/h2*7-9,11-17H,4-6,10H2,1-3H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906391?
CID 87906391 has a molecular weight of 940.27 g/mol, XLogP of 17.58, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906391 is sourced from PubChem (CID 87906391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).