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

C30H40S4 — CID 70791686

IUPAC5-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
SMILESCCCCCCCCC#Cc1sc2c(sc3c4sccc4sc23)c1CCCCCCCCCC
InChIInChI=1S/C30H40S4/c1-3-5-7-9-11-13-15-17-19-23-24(20-18-16-14-12-10-8-6-4-2)32-28-26(23)34-29-27-25(21-22-31-27)33-30(28)29/h21-22H,3-17,19H2,1-2H3
InChIKeyDJWYHRIUKSXTPS-UHFFFAOYSA-N
MW528.92 g/mol
LogP12.18
Rot. Bonds15

About 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

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 (PubChem CID 70791686) has the molecular formula C30H40S4 and a molecular weight of 528.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID70791686
Molecular FormulaC30H40S4
Molecular Weight528.92 g/mol
Exact Mass528.20
IUPAC Name5-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
SMILESCCCCCCCCC#Cc1sc2c(sc3c4sccc4sc23)c1CCCCCCCCCC
InChIInChI=1S/C30H40S4/c1-3-5-7-9-11-13-15-17-19-23-24(20-18-16-14-12-10-8-6-4-2)32-28-26(23)34-29-27-25(21-22-31-27)33-30(28)29/h21-22H,3-17,19H2,1-2H3
InChIKeyDJWYHRIUKSXTPS-UHFFFAOYSA-N
XLogP12.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
6-octylthieno[3,2-b]thiophene-5-carbaldehyde
CID 141420068
5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
CID 122397780
2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
CID 102257987
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
CID 159864957
6-oct-1-ynyl-1-benzothiophene
CID 118530656
2-(2-hept-1-ynylthiophen-3-yl)ethynyl-trimethylsilane
CID 66657413
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
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
12-(4-hexylphenyl)-12,27,27-tris(4-octylphenyl)-5,9,17,20,24-pentathiaoctacyclo[13.12.0.03,13.04,11.06,10.016,26.018,25.019,23]heptacosa-1(15),2,4(11),6(10),7,13,16(26),18(25),19(23),21-decaene
CID 146482181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC#Cc1sc2c(sc3c4sccc4sc23)c1CCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is DJWYHRIUKSXTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40S4/c1-3-5-7-9-11-13-15-17-19-23-24(20-18-16-14-12-10-8-6-4-2)32-28-26(23)34-29-27-25(21-22-31-27)33-30(28)29/h21-22H,3-17,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 528.92 g/mol, XLogP of 12.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70791686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).