4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene

C50H72S4 — CID 58098946

IUPAC4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
SMILESCCCCCCCCC(CCCCCC)Cc1cc2c3cc(CC(CCCCCC)CCCCCCCC)sc3c3c4ccsc4c4sccc4c3c2s1
InChIInChI=1S/C50H72S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)33-39-35-43-44-36-40(34-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2)54-48(44)46-42-30-32-52-50(42)49-41(29-31-51-49)45(46)47(43)53-39/h29-32,35-38H,5-28,33-34H2,1-4H3
InChIKeyGXFQJSITLREQPR-UHFFFAOYSA-N
MW801.39 g/mol
LogP19.46
Rot. Bonds28

About 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene

4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene (PubChem CID 58098946) has the molecular formula C50H72S4 and a molecular weight of 801.39 g/mol. Its IUPAC name is 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene.

Molecular Properties

Compound Name4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
PubChem CID58098946
Molecular FormulaC50H72S4
Molecular Weight801.39 g/mol
Exact Mass800.45
IUPAC Name4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
SMILESCCCCCCCCC(CCCCCC)Cc1cc2c3cc(CC(CCCCCC)CCCCCCCC)sc3c3c4ccsc4c4sccc4c3c2s1
InChIInChI=1S/C50H72S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)33-39-35-43-44-36-40(34-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2)54-48(44)46-42-30-32-52-50(42)49-41(29-31-51-49)45(46)47(43)53-39/h29-32,35-38H,5-28,33-34H2,1-4H3
InChIKeyGXFQJSITLREQPR-UHFFFAOYSA-N
XLogP19.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.39
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene 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

9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
CID 102110756
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
CID 58098925
2-(2-butyloctyl)thiophene
CID 66609412
4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58098935
2-bromo-3-(2-octyldodecyl)thiophene
CID 67031724
2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822
3-(2-hexyldecyl)thiophene
CID 67456553
4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 132557809
bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate
CID 175963124

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene?
The IUPAC name of 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene (CID 58098946) is 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene.
What is the SMILES notation for 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene?
The canonical SMILES for 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene is CCCCCCCCC(CCCCCC)Cc1cc2c3cc(CC(CCCCCC)CCCCCCCC)sc3c3c4ccsc4c4sccc4c3c2s1.
What is the InChIKey of 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene?
The InChIKey is GXFQJSITLREQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)33-39-35-43-44-36-40(34-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2)54-48(44)46-42-30-32-52-50(42)49-41(29-31-51-49)45(46)47(43)53-39/h29-32,35-38H,5-28,33-34H2,1-4H3.
What are the key properties of 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene?
4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene has a molecular weight of 801.39 g/mol, XLogP of 19.46, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene is sourced from PubChem (CID 58098946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).