CID 87906128

C52H72BCl2NSi2Zr — CID 87906128

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C23H27.C6H18BNSi2.2ClH.Zr/c2*1-5-6-10-17-15-18-11-9-13-19(21(18)16-17)20-12-7-8-14-22(20)23(2,3)4;1-9(2,3)8(7)10(4,5)6;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJNLSLUSQDIHBMO-UHFFFAOYSA-L
MW940.27 g/mol
LogP17.15
Rot. Bonds10

About CID 87906128

CID 87906128 (PubChem CID 87906128) has the molecular formula C52H72BCl2NSi2Zr and a molecular weight of 940.27 g/mol.

Molecular Properties

Compound NameCID 87906128
PubChem CID87906128
Molecular FormulaC52H72BCl2NSi2Zr
Molecular Weight940.27 g/mol
Exact Mass937.37
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C23H27.C6H18BNSi2.2ClH.Zr/c2*1-5-6-10-17-15-18-11-9-13-19(21(18)16-17)20-12-7-8-14-22(20)23(2,3)4;1-9(2,3)8(7)10(4,5)6;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJNLSLUSQDIHBMO-UHFFFAOYSA-L
XLogP17.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.27
LogP ≤ 517.15
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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Frequently Asked Questions

What is the IUPAC name of CID 87906128?
The IUPAC name of CID 87906128 (CID 87906128) is not available.
What is the SMILES notation for CID 87906128?
The canonical SMILES for CID 87906128 is CCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3C(C)(C)C)cccc2[cH-]1.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of CID 87906128?
The InChIKey is JNLSLUSQDIHBMO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C6H18BNSi2.2ClH.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;1-9(2,3)8(7)10(4,5)6;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906128?
CID 87906128 has a molecular weight of 940.27 g/mol, XLogP of 17.15, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906128 is sourced from PubChem (CID 87906128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).