CID 177495331

C26H10Cl6F2NS2 — CID 177495331

IUPAC—
SMILESFc1cncc(F)c1[C](c1c(Cl)cc(Cl)c(-c2cccs2)c1Cl)c1c(Cl)cc(Cl)c(-c2cccs2)c1Cl
InChIInChI=1S/C26H10Cl6F2NS2/c27-11-7-13(29)21(25(31)19(11)17-3-1-5-36-17)24(23-15(33)9-35-10-16(23)34)22-14(30)8-12(28)20(26(22)32)18-4-2-6-37-18/h1-10H
InChIKeyXJJPTUFLTBQUSB-UHFFFAOYSA-N
MW651.22 g/mol
LogP11.76
Rot. Bonds5

About CID 177495331

CID 177495331 (PubChem CID 177495331) has the molecular formula C26H10Cl6F2NS2 and a molecular weight of 651.22 g/mol.

Molecular Properties

Compound NameCID 177495331
PubChem CID177495331
Molecular FormulaC26H10Cl6F2NS2
Molecular Weight651.22 g/mol
Exact Mass647.84
IUPAC Name—
SMILESFc1cncc(F)c1[C](c1c(Cl)cc(Cl)c(-c2cccs2)c1Cl)c1c(Cl)cc(Cl)c(-c2cccs2)c1Cl
InChIInChI=1S/C26H10Cl6F2NS2/c27-11-7-13(29)21(25(31)19(11)17-3-1-5-36-17)24(23-15(33)9-35-10-16(23)34)22-14(30)8-12(28)20(26(22)32)18-4-2-6-37-18/h1-10H
InChIKeyXJJPTUFLTBQUSB-UHFFFAOYSA-N
XLogP11.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.22
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 177495331?
The IUPAC name of CID 177495331 (CID 177495331) is not available.
What is the SMILES notation for CID 177495331?
The canonical SMILES for CID 177495331 is Fc1cncc(F)c1[C](c1c(Cl)cc(Cl)c(-c2cccs2)c1Cl)c1c(Cl)cc(Cl)c(-c2cccs2)c1Cl.
What is the InChIKey of CID 177495331?
The InChIKey is XJJPTUFLTBQUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10Cl6F2NS2/c27-11-7-13(29)21(25(31)19(11)17-3-1-5-36-17)24(23-15(33)9-35-10-16(23)34)22-14(30)8-12(28)20(26(22)32)18-4-2-6-37-18/h1-10H.
What are the key properties of CID 177495331?
CID 177495331 has a molecular weight of 651.22 g/mol, XLogP of 11.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177495331 is sourced from PubChem (CID 177495331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).