9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene

C20H11N3S — CID 163514529

IUPAC9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene
SMILESc1ccc2c(c1)sc1ccc3c(c4ccncc4c4nccn34)c12
InChIInChI=1S/C20H11N3S/c1-2-4-16-13(3-1)19-17(24-16)6-5-15-18(19)12-7-8-21-11-14(12)20-22-9-10-23(15)20/h1-11H
InChIKeyJVTVRUNIRSBSPL-UHFFFAOYSA-N
MW325.40 g/mol
LogP5.40
Rot. Bonds

About 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene

9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene (PubChem CID 163514529) has the molecular formula C20H11N3S and a molecular weight of 325.40 g/mol. Its IUPAC name is 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene.

Molecular Properties

Compound Name9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene
PubChem CID163514529
Molecular FormulaC20H11N3S
Molecular Weight325.40 g/mol
Exact Mass325.07
IUPAC Name9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene
SMILESc1ccc2c(c1)sc1ccc3c(c4ccncc4c4nccn34)c12
InChIInChI=1S/C20H11N3S/c1-2-4-16-13(3-1)19-17(24-16)6-5-15-18(19)12-7-8-21-11-14(12)20-22-9-10-23(15)20/h1-11H
InChIKeyJVTVRUNIRSBSPL-UHFFFAOYSA-N
XLogP5.40
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene with MolForge

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Related Compounds

18,27-dithia-5,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20(28),21,23,25,29-tetradecaene
CID 163510257
9-thia-14,17-diazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 163769030
18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
CID 163552219
3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene
CID 163608848
18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
CID 163438246
31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene
CID 140956564
28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene
CID 163804464
18,27-dithia-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.020,28.021,26]hentriaconta-1,3(15),5,7,9,11,13,16,19(31),20(28),21,23,25,29-tetradecaene
CID 163597130
27,31-diphenyl-6,10,13,27,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene
CID 163894059
[1]benzothiolo[2,3-h]isoquinoline
CID 14871970
18,28-diphenyl-5,10,13,18,28-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22,24,26,29-tetradecaene
CID 163647461
18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene
CID 163648136

Frequently Asked Questions

What is the IUPAC name of 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene?
The IUPAC name of 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene (CID 163514529) is 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene.
What is the SMILES notation for 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene?
The canonical SMILES for 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene is c1ccc2c(c1)sc1ccc3c(c4ccncc4c4nccn34)c12.
What is the InChIKey of 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene?
The InChIKey is JVTVRUNIRSBSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3S/c1-2-4-16-13(3-1)19-17(24-16)6-5-15-18(19)12-7-8-21-11-14(12)20-22-9-10-23(15)20/h1-11H.
What are the key properties of 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene?
9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene has a molecular weight of 325.40 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene is sourced from PubChem (CID 163514529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).