5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile

C32H14N4S — CID 139436304

IUPAC5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile
SMILESN#Cc1nc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2nc1C#N)sc1ccccc14
InChIInChI=1S/C32H14N4S/c33-15-25-26(16-34)36-32-30-21-11-4-2-8-18(21)17-7-1-3-10-20(17)29(30)23-14-28-22(13-24(23)31(32)35-25)19-9-5-6-12-27(19)37-28/h1-14H
InChIKeyUWLOFLNYBWQIPS-UHFFFAOYSA-N
MW486.56 g/mol
LogP8.35
Rot. Bonds

About 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile

5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile (PubChem CID 139436304) has the molecular formula C32H14N4S and a molecular weight of 486.56 g/mol. Its IUPAC name is 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile.

Molecular Properties

Compound Name5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile
PubChem CID139436304
Molecular FormulaC32H14N4S
Molecular Weight486.56 g/mol
Exact Mass486.09
IUPAC Name5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile
SMILESN#Cc1nc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2nc1C#N)sc1ccccc14
InChIInChI=1S/C32H14N4S/c33-15-25-26(16-34)36-32-30-21-11-4-2-8-18(21)17-7-1-3-10-20(17)29(30)23-14-28-22(13-24(23)31(32)35-25)19-9-5-6-12-27(19)37-28/h1-14H
InChIKeyUWLOFLNYBWQIPS-UHFFFAOYSA-N
XLogP8.35
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile with MolForge

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Related Compounds

3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5,10,11-tetracarbonitrile
CID 139436239
3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile
CID 160505007
14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
CID 139436572
21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene
CID 139436486
4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine
CID 154595767
2-phenyl-4-(4-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-1,3,5-triazine
CID 147710276
28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile
CID 146513081
16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile
CID 139436424
15-isocyano-13,16-diazaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene-14-carbonitrile
CID 153456464
8,9-diiodo-5,15,25-trithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17,19,21,23,26-dodecaene
CID 166787448
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate
CID 144508583

Frequently Asked Questions

What is the IUPAC name of 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile?
The IUPAC name of 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile (CID 139436304) is 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile.
What is the SMILES notation for 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile?
The canonical SMILES for 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile is N#Cc1nc2c3cc4c(cc3c3c5ccccc5c5ccccc5c3c2nc1C#N)sc1ccccc14.
What is the InChIKey of 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile?
The InChIKey is UWLOFLNYBWQIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14N4S/c33-15-25-26(16-34)36-32-30-21-11-4-2-8-18(21)17-7-1-3-10-20(17)29(30)23-14-28-22(13-24(23)31(32)35-25)19-9-5-6-12-27(19)37-28/h1-14H.
What are the key properties of 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile?
5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile has a molecular weight of 486.56 g/mol, XLogP of 8.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-16,19-diazaoctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2(14),3,6,8,10,12,15,17,19,22,24,26,28,30,32-hexadecaene-17,18-dicarbonitrile is sourced from PubChem (CID 139436304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).