CID 87906420

C52H56BCl2NSi2Zr — CID 87906420

IUPAC—
SMILESCc1cccc(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1C.Cc1cccc(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1C.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C23H19.C6H18BNSi2.2ClH.Zr/c2*1-16-8-6-12-21(17(16)2)22-13-7-11-19-14-20(15-23(19)22)18-9-4-3-5-10-18;1-9(2,3)8(7)10(4,5)6;;;/h2*3-15H,1-2H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyTVXXOYNGGFCHML-UHFFFAOYSA-L
MW924.14 g/mol
LogP16.44
Rot. Bonds6

About CID 87906420

CID 87906420 (PubChem CID 87906420) has the molecular formula C52H56BCl2NSi2Zr and a molecular weight of 924.14 g/mol.

Molecular Properties

Compound NameCID 87906420
PubChem CID87906420
Molecular FormulaC52H56BCl2NSi2Zr
Molecular Weight924.14 g/mol
Exact Mass921.25
IUPAC Name—
SMILESCc1cccc(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1C.Cc1cccc(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1C.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/2C23H19.C6H18BNSi2.2ClH.Zr/c2*1-16-8-6-12-21(17(16)2)22-13-7-11-19-14-20(15-23(19)22)18-9-4-3-5-10-18;1-9(2,3)8(7)10(4,5)6;;;/h2*3-15H,1-2H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyTVXXOYNGGFCHML-UHFFFAOYSA-L
XLogP16.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.14
LogP ≤ 516.44
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 87906420?
The IUPAC name of CID 87906420 (CID 87906420) is not available.
What is the SMILES notation for CID 87906420?
The canonical SMILES for CID 87906420 is Cc1cccc(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1C.Cc1cccc(-c2cccc3[cH-]c(-c4ccccc4)cc23)c1C.Cl[Zr+2]Cl.[B]N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of CID 87906420?
The InChIKey is TVXXOYNGGFCHML-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H19.C6H18BNSi2.2ClH.Zr/c2*1-16-8-6-12-21(17(16)2)22-13-7-11-19-14-20(15-23(19)22)18-9-4-3-5-10-18;1-9(2,3)8(7)10(4,5)6;;;/h2*3-15H,1-2H3;1-6H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 87906420?
CID 87906420 has a molecular weight of 924.14 g/mol, XLogP of 16.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87906420 is sourced from PubChem (CID 87906420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).