6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene

C18H11N5S — CID 3078010

IUPAC6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
SMILESC1=Nn2c(nnc2-c2ccccc2)Sc2nc3ccccc3cc21
InChIInChI=1S/C18H11N5S/c1-2-6-12(7-3-1)16-21-22-18-23(16)19-11-14-10-13-8-4-5-9-15(13)20-17(14)24-18/h1-11H
InChIKeyMWESSVHRFZYHIY-UHFFFAOYSA-N
MW329.39 g/mol
LogP3.84
Rot. Bonds1

About 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene

6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene (PubChem CID 3078010) has the molecular formula C18H11N5S and a molecular weight of 329.39 g/mol. Its IUPAC name is 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene.

Molecular Properties

Compound Name6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
PubChem CID3078010
Molecular FormulaC18H11N5S
Molecular Weight329.39 g/mol
Exact Mass329.07
IUPAC Name6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
SMILESC1=Nn2c(nnc2-c2ccccc2)Sc2nc3ccccc3cc21
InChIInChI=1S/C18H11N5S/c1-2-6-12(7-3-1)16-21-22-18-23(16)19-11-14-10-13-8-4-5-9-15(13)20-17(14)24-18/h1-11H
InChIKeyMWESSVHRFZYHIY-UHFFFAOYSA-N
XLogP3.84
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The IUPAC name of 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene (CID 3078010) is 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene.
What is the SMILES notation for 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The canonical SMILES for 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene is C1=Nn2c(nnc2-c2ccccc2)Sc2nc3ccccc3cc21.
What is the InChIKey of 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The InChIKey is MWESSVHRFZYHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5S/c1-2-6-12(7-3-1)16-21-22-18-23(16)19-11-14-10-13-8-4-5-9-15(13)20-17(14)24-18/h1-11H.
What are the key properties of 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene has a molecular weight of 329.39 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 3078010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).