13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

C26H18ClFN2S — CID 3724944

IUPAC13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESFc1ccc(C2C3=C(N=C4SC=C(c5ccc(Cl)cc5)N42)c2ccccc2CC3)cc1
InChIInChI=1S/C26H18ClFN2S/c27-19-10-5-17(6-11-19)23-15-31-26-29-24-21-4-2-1-3-16(21)9-14-22(24)25(30(23)26)18-7-12-20(28)13-8-18/h1-8,10-13,15,25H,9,14H2
InChIKeyRLYGPIXLJUPEKH-UHFFFAOYSA-N
MW444.96 g/mol
LogP7.29
Rot. Bonds2

About 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (PubChem CID 3724944) has the molecular formula C26H18ClFN2S and a molecular weight of 444.96 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.

Molecular Properties

Compound Name13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
PubChem CID3724944
Molecular FormulaC26H18ClFN2S
Molecular Weight444.96 g/mol
Exact Mass444.09
IUPAC Name13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESFc1ccc(C2C3=C(N=C4SC=C(c5ccc(Cl)cc5)N42)c2ccccc2CC3)cc1
InChIInChI=1S/C26H18ClFN2S/c27-19-10-5-17(6-11-19)23-15-31-26-29-24-21-4-2-1-3-16(21)9-14-22(24)25(30(23)26)18-7-12-20(28)13-8-18/h1-8,10-13,15,25H,9,14H2
InChIKeyRLYGPIXLJUPEKH-UHFFFAOYSA-N
XLogP7.29
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The IUPAC name of 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (CID 3724944) is 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.
What is the SMILES notation for 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The canonical SMILES for 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is Fc1ccc(C2C3=C(N=C4SC=C(c5ccc(Cl)cc5)N42)c2ccccc2CC3)cc1.
What is the InChIKey of 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The InChIKey is RLYGPIXLJUPEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN2S/c27-19-10-5-17(6-11-19)23-15-31-26-29-24-21-4-2-1-3-16(21)9-14-22(24)25(30(23)26)18-7-12-20(28)13-8-18/h1-8,10-13,15,25H,9,14H2.
What are the key properties of 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene has a molecular weight of 444.96 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is sourced from PubChem (CID 3724944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).