5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene

C28H32S5 — CID 145051385

IUPAC5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene
SMILESCCCCCCc1cc(-c2scc3c2sc2c(-c4csc(CCCCCC)c4)scc23)cs1
InChIInChI=1S/C28H32S5/c1-3-5-7-9-11-21-13-19(15-29-21)25-27-23(17-31-25)24-18-32-26(28(24)33-27)20-14-22(30-16-20)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyUOYMFTFUQCHWBM-UHFFFAOYSA-N
MW528.90 g/mol
LogP11.88
Rot. Bonds12

About 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene

5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene (PubChem CID 145051385) has the molecular formula C28H32S5 and a molecular weight of 528.90 g/mol. Its IUPAC name is 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene.

Molecular Properties

Compound Name5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene
PubChem CID145051385
Molecular FormulaC28H32S5
Molecular Weight528.90 g/mol
Exact Mass528.11
IUPAC Name5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene
SMILESCCCCCCc1cc(-c2scc3c2sc2c(-c4csc(CCCCCC)c4)scc23)cs1
InChIInChI=1S/C28H32S5/c1-3-5-7-9-11-21-13-19(15-29-21)25-27-23(17-31-25)24-18-32-26(28(24)33-27)20-14-22(30-16-20)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyUOYMFTFUQCHWBM-UHFFFAOYSA-N
XLogP11.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.90
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-pentylthiophene
CID 138747732
tributyl-(5-pentylthiophen-3-yl)stannane
CID 172559357
4-ethyl-2-pentylthiophene
CID 10976132
(5-hexylthiophen-3-yl)methanethiol
CID 141382772
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351831
2,5-diheptylthiophene
CID 607114
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
8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[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 102469841
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
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

Frequently Asked Questions

What is the IUPAC name of 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene?
The IUPAC name of 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene (CID 145051385) is 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene.
What is the SMILES notation for 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene?
The canonical SMILES for 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene is CCCCCCc1cc(-c2scc3c2sc2c(-c4csc(CCCCCC)c4)scc23)cs1.
What is the InChIKey of 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene?
The InChIKey is UOYMFTFUQCHWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32S5/c1-3-5-7-9-11-21-13-19(15-29-21)25-27-23(17-31-25)24-18-32-26(28(24)33-27)20-14-22(30-16-20)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3.
What are the key properties of 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene?
5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene has a molecular weight of 528.90 g/mol, XLogP of 11.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-bis(5-hexylthiophen-3-yl)-4,7,10-trithiatricyclo[6.3.0.02,6]undeca-1(11),2,5,8-tetraene is sourced from PubChem (CID 145051385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).