3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene

C36H56S4 — CID 130376549

IUPAC3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
SMILESCCCCCCCCCCCCc1c(C)sc2sc3c(sc4sc(C)c(CCCCCCCCCCCC)c43)c12
InChIInChI=1S/C36H56S4/c1-5-7-9-11-13-15-17-19-21-23-25-29-27(3)37-35-31(29)33-34(40-35)32-30(28(4)38-36(32)39-33)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3
InChIKeyDSKGZSALPGEQIF-UHFFFAOYSA-N
MW617.11 g/mol
LogP14.94
Rot. Bonds22

About 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene

3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene (PubChem CID 130376549) has the molecular formula C36H56S4 and a molecular weight of 617.11 g/mol. Its IUPAC name is 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene.

Molecular Properties

Compound Name3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
PubChem CID130376549
Molecular FormulaC36H56S4
Molecular Weight617.11 g/mol
Exact Mass616.33
IUPAC Name3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
SMILESCCCCCCCCCCCCc1c(C)sc2sc3c(sc4sc(C)c(CCCCCCCCCCCC)c43)c12
InChIInChI=1S/C36H56S4/c1-5-7-9-11-13-15-17-19-21-23-25-29-27(3)37-35-31(29)33-34(40-35)32-30(28(4)38-36(32)39-33)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3
InChIKeyDSKGZSALPGEQIF-UHFFFAOYSA-N
XLogP14.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.11
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene?
The IUPAC name of 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene (CID 130376549) is 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene.
What is the SMILES notation for 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene?
The canonical SMILES for 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene is CCCCCCCCCCCCc1c(C)sc2sc3c(sc4sc(C)c(CCCCCCCCCCCC)c43)c12.
What is the InChIKey of 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene?
The InChIKey is DSKGZSALPGEQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56S4/c1-5-7-9-11-13-15-17-19-21-23-25-29-27(3)37-35-31(29)33-34(40-35)32-30(28(4)38-36(32)39-33)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3.
What are the key properties of 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene?
3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene has a molecular weight of 617.11 g/mol, XLogP of 14.94, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene is sourced from PubChem (CID 130376549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).