4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene

C17H16N6S — CID 2895788

IUPAC4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene
SMILESC=CCSc1nnc2nc3c(nn12)c1cc(C)ccc1n3CC=C
InChIInChI=1S/C17H16N6S/c1-4-8-22-13-7-6-11(3)10-12(13)14-15(22)18-16-19-20-17(23(16)21-14)24-9-5-2/h4-7,10H,1-2,8-9H2,3H3
InChIKeyRKCRDSSCYRAMCG-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.40
Rot. Bonds5

About 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene

4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene (PubChem CID 2895788) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene.

Molecular Properties

Compound Name4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene
PubChem CID2895788
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene
SMILESC=CCSc1nnc2nc3c(nn12)c1cc(C)ccc1n3CC=C
InChIInChI=1S/C17H16N6S/c1-4-8-22-13-7-6-11(3)10-12(13)14-15(22)18-16-19-20-17(23(16)21-14)24-9-5-2/h4-7,10H,1-2,8-9H2,3H3
InChIKeyRKCRDSSCYRAMCG-UHFFFAOYSA-N
XLogP3.40
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene?
The IUPAC name of 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene (CID 2895788) is 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene.
What is the SMILES notation for 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene?
The canonical SMILES for 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene is C=CCSc1nnc2nc3c(nn12)c1cc(C)ccc1n3CC=C.
What is the InChIKey of 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene?
The InChIKey is RKCRDSSCYRAMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-4-8-22-13-7-6-11(3)10-12(13)14-15(22)18-16-19-20-17(23(16)21-14)24-9-5-2/h4-7,10H,1-2,8-9H2,3H3.
What are the key properties of 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene?
4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene has a molecular weight of 336.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-prop-2-enyl-14-prop-2-enylsulfanyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaene is sourced from PubChem (CID 2895788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).