3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene

C18H9N3S — CID 163110965

IUPAC3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene
SMILESc1ccc2c(c1)c1ccnc3c4ncsc4c4ccn2c4c13
InChIInChI=1S/C18H9N3S/c1-2-4-13-10(3-1)11-5-7-19-15-14(11)17-12(6-8-21(13)17)18-16(15)20-9-22-18/h1-9H
InChIKeyLVRYGDNPFFZFKY-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.84
Rot. Bonds

About 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene

3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene (PubChem CID 163110965) has the molecular formula C18H9N3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene.

Molecular Properties

Compound Name3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene
PubChem CID163110965
Molecular FormulaC18H9N3S
Molecular Weight299.36 g/mol
Exact Mass299.05
IUPAC Name3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene
SMILESc1ccc2c(c1)c1ccnc3c4ncsc4c4ccn2c4c13
InChIInChI=1S/C18H9N3S/c1-2-4-13-10(3-1)11-5-7-19-15-14(11)17-12(6-8-21(13)17)18-16(15)20-9-22-18/h1-9H
InChIKeyLVRYGDNPFFZFKY-UHFFFAOYSA-N
XLogP4.84
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene?
The IUPAC name of 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene (CID 163110965) is 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene.
What is the SMILES notation for 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene?
The canonical SMILES for 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene is c1ccc2c(c1)c1ccnc3c4ncsc4c4ccn2c4c13.
What is the InChIKey of 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene?
The InChIKey is LVRYGDNPFFZFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3S/c1-2-4-13-10(3-1)11-5-7-19-15-14(11)17-12(6-8-21(13)17)18-16(15)20-9-22-18/h1-9H.
What are the key properties of 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene?
3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene has a molecular weight of 299.36 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-5,8,18-triazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(21),2(6),4,7,9,11(22),12,14,16,19-decaene is sourced from PubChem (CID 163110965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).