CID 87162493

C21H13BrCl2NSZr — CID 87162493

IUPAC—
SMILESCN1c2c(cccc2C2=C3SC3=[C-]C2)C2=Cc3cc(Br)ccc3C21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H13BrNS.2ClH.Zr/c1-23-19-13-6-5-12(22)9-11(13)10-17(19)15-4-2-3-14(20(15)23)16-7-8-18-21(16)24-18;;;/h2-6,9-10,19H,7H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyOGVLSMWJPYPXIZ-UHFFFAOYSA-L
MW553.44 g/mol
LogP0.05
Rot. Bonds1

About CID 87162493

CID 87162493 (PubChem CID 87162493) has the molecular formula C21H13BrCl2NSZr and a molecular weight of 553.44 g/mol.

Molecular Properties

Compound NameCID 87162493
PubChem CID87162493
Molecular FormulaC21H13BrCl2NSZr
Molecular Weight553.44 g/mol
Exact Mass549.84
IUPAC Name—
SMILESCN1c2c(cccc2C2=C3SC3=[C-]C2)C2=Cc3cc(Br)ccc3C21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C21H13BrNS.2ClH.Zr/c1-23-19-13-6-5-12(22)9-11(13)10-17(19)15-4-2-3-14(20(15)23)16-7-8-18-21(16)24-18;;;/h2-6,9-10,19H,7H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyOGVLSMWJPYPXIZ-UHFFFAOYSA-L
XLogP0.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87162493?
The IUPAC name of CID 87162493 (CID 87162493) is not available.
What is the SMILES notation for CID 87162493?
The canonical SMILES for CID 87162493 is CN1c2c(cccc2C2=C3SC3=[C-]C2)C2=Cc3cc(Br)ccc3C21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87162493?
The InChIKey is OGVLSMWJPYPXIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H13BrNS.2ClH.Zr/c1-23-19-13-6-5-12(22)9-11(13)10-17(19)15-4-2-3-14(20(15)23)16-7-8-18-21(16)24-18;;;/h2-6,9-10,19H,7H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87162493?
CID 87162493 has a molecular weight of 553.44 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87162493 is sourced from PubChem (CID 87162493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).