CID 87906305

C54H60BCl2NSi2Zr — CID 87906305

IUPAC—
SMILESCC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C24H21.C6H18BNSi2.2ClH.Zr/c2*1-17(2)21-12-6-7-13-22(21)23-14-8-11-19-15-20(16-24(19)23)18-9-4-3-5-10-18;1-9(2,3)8(7)10(4,5)6;;;/h2*3-17H,1-2H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQTORNXRYYLDDCJ-UHFFFAOYSA-L
MW952.20 g/mol
LogP17.45
Rot. Bonds8

About CID 87906305

CID 87906305 (PubChem CID 87906305) has the molecular formula C54H60BCl2NSi2Zr and a molecular weight of 952.20 g/mol.

Molecular Properties

Compound NameCID 87906305
PubChem CID87906305
Molecular FormulaC54H60BCl2NSi2Zr
Molecular Weight952.20 g/mol
Exact Mass949.28
IUPAC Name—
SMILESCC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C24H21.C6H18BNSi2.2ClH.Zr/c2*1-17(2)21-12-6-7-13-22(21)23-14-8-11-19-15-20(16-24(19)23)18-9-4-3-5-10-18;1-9(2,3)8(7)10(4,5)6;;;/h2*3-17H,1-2H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQTORNXRYYLDDCJ-UHFFFAOYSA-L
XLogP17.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.20
LogP ≤ 517.45
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 87906305?
The IUPAC name of CID 87906305 (CID 87906305) is not available.
What is the SMILES notation for CID 87906305?
The canonical SMILES for CID 87906305 is CC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of CID 87906305?
The InChIKey is QTORNXRYYLDDCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H21.C6H18BNSi2.2ClH.Zr/c2*1-17(2)21-12-6-7-13-22(21)23-14-8-11-19-15-20(16-24(19)23)18-9-4-3-5-10-18;1-9(2,3)8(7)10(4,5)6;;;/h2*3-17H,1-2H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906305?
CID 87906305 has a molecular weight of 952.20 g/mol, XLogP of 17.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906305 is sourced from PubChem (CID 87906305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).