11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

C25H18N2S2 — CID 127052204

IUPAC11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESC1=C(c2ccccc2)N2C(=NC3=C(CSc4ccccc43)C2c2ccccc2)S1
InChIInChI=1S/C25H18N2S2/c1-3-9-17(10-4-1)21-16-29-25-26-23-19-13-7-8-14-22(19)28-15-20(23)24(27(21)25)18-11-5-2-6-12-18/h1-14,16,24H,15H2
InChIKeyKSPSFORZXFCZEL-UHFFFAOYSA-N
MW410.57 g/mol
LogP6.66
Rot. Bonds2

About 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (PubChem CID 127052204) has the molecular formula C25H18N2S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.

Molecular Properties

Compound Name11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
PubChem CID127052204
Molecular FormulaC25H18N2S2
Molecular Weight410.57 g/mol
Exact Mass410.09
IUPAC Name11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESC1=C(c2ccccc2)N2C(=NC3=C(CSc4ccccc43)C2c2ccccc2)S1
InChIInChI=1S/C25H18N2S2/c1-3-9-17(10-4-1)21-16-29-25-26-23-19-13-7-8-14-22(19)28-15-20(23)24(27(21)25)18-11-5-2-6-12-18/h1-14,16,24H,15H2
InChIKeyKSPSFORZXFCZEL-UHFFFAOYSA-N
XLogP6.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11,13-diphenyl-8,15-dithia-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 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The IUPAC name of 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (CID 127052204) is 11,13-diphenyl-8,15-dithia-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 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The canonical SMILES for 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is C1=C(c2ccccc2)N2C(=NC3=C(CSc4ccccc43)C2c2ccccc2)S1.
What is the InChIKey of 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The InChIKey is KSPSFORZXFCZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2S2/c1-3-9-17(10-4-1)21-16-29-25-26-23-19-13-7-8-14-22(19)28-15-20(23)24(27(21)25)18-11-5-2-6-12-18/h1-14,16,24H,15H2.
What are the key properties of 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene has a molecular weight of 410.57 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is sourced from PubChem (CID 127052204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).