19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene

C18H8N6S — CID 24882707

IUPAC19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene
SMILESc1cnc2c(c1)c1nc3ccc4nsnc4c3nc1c1cccnc12
InChIInChI=1S/C18H8N6S/c1-3-9-13(19-7-1)14-10(4-2-8-20-14)16-15(9)21-11-5-6-12-18(17(11)22-16)24-25-23-12/h1-8H
InChIKeyMCLNCEVJBHDKJE-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.88
Rot. Bonds

About 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene

19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene (PubChem CID 24882707) has the molecular formula C18H8N6S and a molecular weight of 340.37 g/mol. Its IUPAC name is 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene.

Molecular Properties

Compound Name19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene
PubChem CID24882707
Molecular FormulaC18H8N6S
Molecular Weight340.37 g/mol
Exact Mass340.05
IUPAC Name19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene
SMILESc1cnc2c(c1)c1nc3ccc4nsnc4c3nc1c1cccnc12
InChIInChI=1S/C18H8N6S/c1-3-9-13(19-7-1)14-10(4-2-8-20-14)16-15(9)21-11-5-6-12-18(17(11)22-16)24-25-23-12/h1-8H
InChIKeyMCLNCEVJBHDKJE-UHFFFAOYSA-N
XLogP3.88
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene?
The IUPAC name of 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene (CID 24882707) is 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene.
What is the SMILES notation for 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene?
The canonical SMILES for 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene is c1cnc2c(c1)c1nc3ccc4nsnc4c3nc1c1cccnc12.
What is the InChIKey of 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene?
The InChIKey is MCLNCEVJBHDKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N6S/c1-3-9-13(19-7-1)14-10(4-2-8-20-14)16-15(9)21-11-5-6-12-18(17(11)22-16)24-25-23-12/h1-8H.
What are the key properties of 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene?
19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene has a molecular weight of 340.37 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-thia-6,9,15,18,20,25-hexazahexacyclo[12.11.0.02,7.08,13.016,24.017,21]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17,20,22-dodecaene is sourced from PubChem (CID 24882707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).