CID 87500337

C25H30BrCl2NSiZr-4 — CID 87500337

IUPAC—
SMILESBrc1cccc2c(-c3cc4ccccc4[cH-]3)cccc12.CC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C19H12Br.C4H10N.2CH3.2ClH.Si.Zr/c20-19-10-4-8-17-16(7-3-9-18(17)19)15-11-13-5-1-2-6-14(13)12-15;1-4(2,3)5;;;;;;/h1-12H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVGDNYDVSELVBBX-UHFFFAOYSA-N
MW614.64 g/mol
LogP9.34
Rot. Bonds1

About CID 87500337

CID 87500337 (PubChem CID 87500337) has the molecular formula C25H30BrCl2NSiZr-4 and a molecular weight of 614.64 g/mol.

Molecular Properties

Compound NameCID 87500337
PubChem CID87500337
Molecular FormulaC25H30BrCl2NSiZr-4
Molecular Weight614.64 g/mol
Exact Mass610.98
IUPAC Name—
SMILESBrc1cccc2c(-c3cc4ccccc4[cH-]3)cccc12.CC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C19H12Br.C4H10N.2CH3.2ClH.Si.Zr/c20-19-10-4-8-17-16(7-3-9-18(17)19)15-11-13-5-1-2-6-14(13)12-15;1-4(2,3)5;;;;;;/h1-12H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVGDNYDVSELVBBX-UHFFFAOYSA-N
XLogP9.34
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 59.34
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 87500337?
The IUPAC name of CID 87500337 (CID 87500337) is not available.
What is the SMILES notation for CID 87500337?
The canonical SMILES for CID 87500337 is Brc1cccc2c(-c3cc4ccccc4[cH-]3)cccc12.CC(C)(C)[NH-].Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87500337?
The InChIKey is VGDNYDVSELVBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br.C4H10N.2CH3.2ClH.Si.Zr/c20-19-10-4-8-17-16(7-3-9-18(17)19)15-11-13-5-1-2-6-14(13)12-15;1-4(2,3)5;;;;;;/h1-12H;5H,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87500337?
CID 87500337 has a molecular weight of 614.64 g/mol, XLogP of 9.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87500337 is sourced from PubChem (CID 87500337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).