CID 173142893

C37H54Br2Cl4N2Si2Zr2-8 — CID 173142893

IUPAC—
SMILESBrc1ccc(-c2cc3ccccc3[cH-]2)cc1.CC(C)(C)[NH-].CC(C)(C)[NH-].Cc1cc2cccc(Br)c2[cH-]1.Cl.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr].[Si]=[Zr]
InChIInChI=1S/C15H10Br.C10H8Br.2C4H10N.4CH3.4ClH.2Si.2Zr/c16-15-7-5-11(6-8-15)14-9-12-3-1-2-4-13(12)10-14;1-7-5-8-3-2-4-10(11)9(8)6-7;2*1-4(2,3)5;;;;;;;;;;;;/h1-10H;2-6H,1H3;2*5H,1-3H3;4*1H3;4*1H;;;;/q8*-1;;;;;;;;
InChIKeyOMYFBRKZAQUZGN-UHFFFAOYSA-N
MW1067.09 g/mol
LogP15.01
Rot. Bonds1

About CID 173142893

CID 173142893 (PubChem CID 173142893) has the molecular formula C37H54Br2Cl4N2Si2Zr2-8 and a molecular weight of 1067.09 g/mol.

Molecular Properties

Compound NameCID 173142893
PubChem CID173142893
Molecular FormulaC37H54Br2Cl4N2Si2Zr2-8
Molecular Weight1067.09 g/mol
Exact Mass1059.91
IUPAC Name—
SMILESBrc1ccc(-c2cc3ccccc3[cH-]2)cc1.CC(C)(C)[NH-].CC(C)(C)[NH-].Cc1cc2cccc(Br)c2[cH-]1.Cl.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr].[Si]=[Zr]
InChIInChI=1S/C15H10Br.C10H8Br.2C4H10N.4CH3.4ClH.2Si.2Zr/c16-15-7-5-11(6-8-15)14-9-12-3-1-2-4-13(12)10-14;1-7-5-8-3-2-4-10(11)9(8)6-7;2*1-4(2,3)5;;;;;;;;;;;;/h1-10H;2-6H,1H3;2*5H,1-3H3;4*1H3;4*1H;;;;/q8*-1;;;;;;;;
InChIKeyOMYFBRKZAQUZGN-UHFFFAOYSA-N
XLogP15.01
TPSA47.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.09
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 173142893?
The IUPAC name of CID 173142893 (CID 173142893) is not available.
What is the SMILES notation for CID 173142893?
The canonical SMILES for CID 173142893 is Brc1ccc(-c2cc3ccccc3[cH-]2)cc1.CC(C)(C)[NH-].CC(C)(C)[NH-].Cc1cc2cccc(Br)c2[cH-]1.Cl.Cl.Cl.Cl.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr].[Si]=[Zr].
What is the InChIKey of CID 173142893?
The InChIKey is OMYFBRKZAQUZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br.C10H8Br.2C4H10N.4CH3.4ClH.2Si.2Zr/c16-15-7-5-11(6-8-15)14-9-12-3-1-2-4-13(12)10-14;1-7-5-8-3-2-4-10(11)9(8)6-7;2*1-4(2,3)5;;;;;;;;;;;;/h1-10H;2-6H,1H3;2*5H,1-3H3;4*1H3;4*1H;;;;/q8*-1;;;;;;;;.
What are the key properties of CID 173142893?
CID 173142893 has a molecular weight of 1067.09 g/mol, XLogP of 15.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173142893 is sourced from PubChem (CID 173142893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).