14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione

C26H14N2O2S6 — CID 22982977

IUPAC14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione
SMILESCSc1c(=O)c2sc3c(sc2c2nc4ccccc4sc12)c(=O)c(SC)c1sc2ccccc2nc13
InChIInChI=1S/C26H14N2O2S6/c1-31-23-17(29)25-21(15-19(23)33-13-9-5-3-7-11(13)27-15)36-26-18(30)24(32-2)20-16(22(26)35-25)28-12-8-4-6-10-14(12)34-20/h3-10H,1-2H3
InChIKeyAKUPPWMCBATOHN-UHFFFAOYSA-N
MW578.81 g/mol
LogP8.37
Rot. Bonds2

About 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione

14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione (PubChem CID 22982977) has the molecular formula C26H14N2O2S6 and a molecular weight of 578.81 g/mol. Its IUPAC name is 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione.

Molecular Properties

Compound Name14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione
PubChem CID22982977
Molecular FormulaC26H14N2O2S6
Molecular Weight578.81 g/mol
Exact Mass577.94
IUPAC Name14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione
SMILESCSc1c(=O)c2sc3c(sc2c2nc4ccccc4sc12)c(=O)c(SC)c1sc2ccccc2nc13
InChIInChI=1S/C26H14N2O2S6/c1-31-23-17(29)25-21(15-19(23)33-13-9-5-3-7-11(13)27-15)36-26-18(30)24(32-2)20-16(22(26)35-25)28-12-8-4-6-10-14(12)34-20/h3-10H,1-2H3
InChIKeyAKUPPWMCBATOHN-UHFFFAOYSA-N
XLogP8.37
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.81
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione?
The IUPAC name of 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione (CID 22982977) is 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione.
What is the SMILES notation for 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione?
The canonical SMILES for 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione is CSc1c(=O)c2sc3c(sc2c2nc4ccccc4sc12)c(=O)c(SC)c1sc2ccccc2nc13.
What is the InChIKey of 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione?
The InChIKey is AKUPPWMCBATOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2O2S6/c1-31-23-17(29)25-21(15-19(23)33-13-9-5-3-7-11(13)27-15)36-26-18(30)24(32-2)20-16(22(26)35-25)28-12-8-4-6-10-14(12)34-20/h3-10H,1-2H3.
What are the key properties of 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione?
14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione has a molecular weight of 578.81 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione is sourced from PubChem (CID 22982977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).