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

C26H13N3S2 — CID 163510257

IUPAC18,27-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
SMILESc1ccc2c(c1)sc1ccc3c(sc4ccc5c(c6cnccc6c6nccn56)c43)c12
InChIInChI=1S/C26H13N3S2/c1-2-4-19-15(3-1)24-21(30-19)7-5-16-23-20(31-25(16)24)8-6-18-22(23)17-13-27-10-9-14(17)26-28-11-12-29(18)26/h1-13H
InChIKeyUQIOOHKKBXPAJQ-UHFFFAOYSA-N
MW431.55 g/mol
LogP7.77
Rot. Bonds

About 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

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 (PubChem CID 163510257) has the molecular formula C26H13N3S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18,27-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
PubChem CID163510257
Molecular FormulaC26H13N3S2
Molecular Weight431.55 g/mol
Exact Mass431.06
IUPAC Name18,27-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
SMILESc1ccc2c(c1)sc1ccc3c(sc4ccc5c(c6cnccc6c6nccn56)c43)c12
InChIInChI=1S/C26H13N3S2/c1-2-4-19-15(3-1)24-21(30-19)7-5-16-23-20(31-25(16)24)8-6-18-22(23)17-13-27-10-9-14(17)26-28-11-12-29(18)26/h1-13H
InChIKeyUQIOOHKKBXPAJQ-UHFFFAOYSA-N
XLogP7.77
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
18,29-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
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
18,23-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
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
21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene
CID 163606000
14-(9,12-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,25.026,31]hentriaconta-1,3,5,7,10,13,15,17,19,22,24,26(31),27,29-tetradecaen-23-yl)-9,18-dithia-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12(17),13,15,19,22,24,26(31),27,29-tetradecaene
CID 166994492
22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
CID 163498702
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1ccc3c(sc4ccc5c(c6cnccc6c6nccn56)c43)c12.
What is the InChIKey of 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?
The InChIKey is UQIOOHKKBXPAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3S2/c1-2-4-19-15(3-1)24-21(30-19)7-5-16-23-20(31-25(16)24)8-6-18-22(23)17-13-27-10-9-14(17)26-28-11-12-29(18)26/h1-13H.
What are the key properties of 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?
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 has a molecular weight of 431.55 g/mol, XLogP of 7.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163510257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).