7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C24H25NS4 — CID 86084961

IUPAC7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCn1c2cc(-c3cccs3)sc2c2sc(-c3cccs3)cc21
InChIInChI=1S/C24H25NS4/c1-2-3-4-5-6-7-12-25-17-15-21(19-10-8-13-26-19)28-23(17)24-18(25)16-22(29-24)20-11-9-14-27-20/h8-11,13-16H,2-7,12H2,1H3
InChIKeyPPGUGSQBDHACBJ-UHFFFAOYSA-N
MW455.74 g/mol
LogP9.73
Rot. Bonds9

About 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 86084961) has the molecular formula C24H25NS4 and a molecular weight of 455.74 g/mol. Its IUPAC name is 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID86084961
Molecular FormulaC24H25NS4
Molecular Weight455.74 g/mol
Exact Mass455.09
IUPAC Name7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCn1c2cc(-c3cccs3)sc2c2sc(-c3cccs3)cc21
InChIInChI=1S/C24H25NS4/c1-2-3-4-5-6-7-12-25-17-15-21(19-10-8-13-26-19)28-23(17)24-18(25)16-22(29-24)20-11-9-14-27-20/h8-11,13-16H,2-7,12H2,1H3
InChIKeyPPGUGSQBDHACBJ-UHFFFAOYSA-N
XLogP9.73
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Launch Full Analysis

Related Compounds

1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
CID 167583520
4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 176800594
5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
CID 138454653
5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
CID 102447564
3,13-dihexyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 102226094
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene
CID 122215225
10,13,16-trihexyl-3,6,20,23-tetrathia-10,13,16-triazaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 122215226
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole
CID 71348117
3-(hydroxymethyl)-1-pentyl-6-thiophen-2-ylpyridin-2-one
CID 82516662
1-heptyl-2-thiophen-2-ylimidazole
CID 116621595

Frequently Asked Questions

What is the IUPAC name of 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 86084961) is 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCn1c2cc(-c3cccs3)sc2c2sc(-c3cccs3)cc21.
What is the InChIKey of 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is PPGUGSQBDHACBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NS4/c1-2-3-4-5-6-7-12-25-17-15-21(19-10-8-13-26-19)28-23(17)24-18(25)16-22(29-24)20-11-9-14-27-20/h8-11,13-16H,2-7,12H2,1H3.
What are the key properties of 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 455.74 g/mol, XLogP of 9.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 86084961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).