2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene

C30H38S4 — CID 140749735

IUPAC2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
SMILESCCCCCCCCc1c2sc3ccsc3c2c(CCCCCCCC)c2c1sc1ccsc12
InChIInChI=1S/C30H38S4/c1-3-5-7-9-11-13-15-21-25-27(33-23-17-19-31-29(23)25)22(16-14-12-10-8-6-4-2)28-26(21)30-24(34-28)18-20-32-30/h17-20H,3-16H2,1-2H3
InChIKeyWKENFRZMOVDJAV-UHFFFAOYSA-N
MW526.90 g/mol
LogP12.35
Rot. Bonds14

About 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene

2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene (PubChem CID 140749735) has the molecular formula C30H38S4 and a molecular weight of 526.90 g/mol. Its IUPAC name is 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene.

Molecular Properties

Compound Name2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
PubChem CID140749735
Molecular FormulaC30H38S4
Molecular Weight526.90 g/mol
Exact Mass526.19
IUPAC Name2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
SMILESCCCCCCCCc1c2sc3ccsc3c2c(CCCCCCCC)c2c1sc1ccsc12
InChIInChI=1S/C30H38S4/c1-3-5-7-9-11-13-15-21-25-27(33-23-17-19-31-29(23)25)22(16-14-12-10-8-6-4-2)28-26(21)30-24(34-28)18-20-32-30/h17-20H,3-16H2,1-2H3
InChIKeyWKENFRZMOVDJAV-UHFFFAOYSA-N
XLogP12.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene with MolForge

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Related Compounds

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CID 122397779
6-octylthieno[3,2-b]thiophene-5-carbaldehyde
CID 141420068
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
CID 122213957
2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 132541760
5-decyl-4-dec-1-ynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 70791686
11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
CID 130404464
5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
CID 122397780
N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine
CID 130211709
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
(11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane
CID 101405215
2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
CID 102257987
4-heptoxy-8-octylthieno[2,3-f][1]benzothiole
CID 142722319

Frequently Asked Questions

What is the IUPAC name of 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The IUPAC name of 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene (CID 140749735) is 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene.
What is the SMILES notation for 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The canonical SMILES for 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene is CCCCCCCCc1c2sc3ccsc3c2c(CCCCCCCC)c2c1sc1ccsc12.
What is the InChIKey of 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The InChIKey is WKENFRZMOVDJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38S4/c1-3-5-7-9-11-13-15-21-25-27(33-23-17-19-31-29(23)25)22(16-14-12-10-8-6-4-2)28-26(21)30-24(34-28)18-20-32-30/h17-20H,3-16H2,1-2H3.
What are the key properties of 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene has a molecular weight of 526.90 g/mol, XLogP of 12.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene is sourced from PubChem (CID 140749735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).