CID 173141234

C31H25Cl2IO9S — CID 173141234

IUPAC—
SMILESCc1ccc(I)c(-c2ccc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)c1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H24IOS.2ClHO4/c1-23-12-21-31(32)30(22-23)24-13-15-25(16-14-24)33-26-17-19-29(20-18-26)34(27-8-4-2-5-9-27)28-10-6-3-7-11-28;2*2-1(3,4)5/h2-22H,1H3;2*(H,2,3,4,5)/q+1;;/p-1
InChIKeyZBUCCDLQJXUSAH-UHFFFAOYSA-M
MW771.41 g/mol
LogP0.27
Rot. Bonds6

About CID 173141234

CID 173141234 (PubChem CID 173141234) has the molecular formula C31H25Cl2IO9S and a molecular weight of 771.41 g/mol.

Molecular Properties

Compound NameCID 173141234
PubChem CID173141234
Molecular FormulaC31H25Cl2IO9S
Molecular Weight771.41 g/mol
Exact Mass769.96
IUPAC Name—
SMILESCc1ccc(I)c(-c2ccc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)c1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H24IOS.2ClHO4/c1-23-12-21-31(32)30(22-23)24-13-15-25(16-14-24)33-26-17-19-29(20-18-26)34(27-8-4-2-5-9-27)28-10-6-3-7-11-28;2*2-1(3,4)5/h2-22H,1H3;2*(H,2,3,4,5)/q+1;;/p-1
InChIKeyZBUCCDLQJXUSAH-UHFFFAOYSA-M
XLogP0.27
TPSA190.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.41
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173141234?
The IUPAC name of CID 173141234 (CID 173141234) is not available.
What is the SMILES notation for CID 173141234?
The canonical SMILES for CID 173141234 is Cc1ccc(I)c(-c2ccc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)c1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of CID 173141234?
The InChIKey is ZBUCCDLQJXUSAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H24IOS.2ClHO4/c1-23-12-21-31(32)30(22-23)24-13-15-25(16-14-24)33-26-17-19-29(20-18-26)34(27-8-4-2-5-9-27)28-10-6-3-7-11-28;2*2-1(3,4)5/h2-22H,1H3;2*(H,2,3,4,5)/q+1;;/p-1.
What are the key properties of CID 173141234?
CID 173141234 has a molecular weight of 771.41 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173141234 is sourced from PubChem (CID 173141234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).