4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

C26H36S4 — CID 130376551

IUPAC4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCCCCCCCCc1cc2sc3c4sc(CCCCCCCC)cc4sc3c2s1
InChIInChI=1S/C26H36S4/c1-3-5-7-9-11-13-15-19-17-21-23(27-19)25-26(29-21)24-22(30-25)18-20(28-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyZFSUTBGOXYEMLK-UHFFFAOYSA-N
MW476.84 g/mol
LogP11.20
Rot. Bonds14

About 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 130376551) has the molecular formula C26H36S4 and a molecular weight of 476.84 g/mol. Its IUPAC name is 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

Molecular Properties

Compound Name4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
PubChem CID130376551
Molecular FormulaC26H36S4
Molecular Weight476.84 g/mol
Exact Mass476.17
IUPAC Name4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCCCCCCCCc1cc2sc3c4sc(CCCCCCCC)cc4sc3c2s1
InChIInChI=1S/C26H36S4/c1-3-5-7-9-11-13-15-19-17-21-23(27-19)25-26(29-21)24-22(30-25)18-20(28-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyZFSUTBGOXYEMLK-UHFFFAOYSA-N
XLogP11.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.84
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene with MolForge

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Related Compounds

4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
CID 177492412
14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene
CID 88757781
6,17-dioctyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 70836998
12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
CID 88758026
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
CID 86038081
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
5-ethenyl-2-hexylthieno[3,2-b]thiophene
CID 141281764

Frequently Asked Questions

What is the IUPAC name of 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The IUPAC name of 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 130376551) is 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.
What is the SMILES notation for 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The canonical SMILES for 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is CCCCCCCCc1cc2sc3c4sc(CCCCCCCC)cc4sc3c2s1.
What is the InChIKey of 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The InChIKey is ZFSUTBGOXYEMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36S4/c1-3-5-7-9-11-13-15-19-17-21-23(27-19)25-26(29-21)24-22(30-25)18-20(28-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene has a molecular weight of 476.84 g/mol, XLogP of 11.20, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is sourced from PubChem (CID 130376551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).