5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione

C22H12N4O2S4 — CID 15475068

IUPAC5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
SMILESO=c1c2sc3sc4c(=O)n(-c5ccccc5)c(=S)[nH]c4c3c2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C22H12N4O2S4/c27-18-16-14(23-21(29)25(18)11-7-3-1-4-8-11)13-15-17(32-20(13)31-16)19(28)26(22(30)24-15)12-9-5-2-6-10-12/h1-10H,(H,23,29)(H,24,30)
InChIKeyDNPSUISCUCBUIK-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.69
Rot. Bonds2

About 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione

5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione (PubChem CID 15475068) has the molecular formula C22H12N4O2S4 and a molecular weight of 492.63 g/mol. Its IUPAC name is 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione.

Molecular Properties

Compound Name5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
PubChem CID15475068
Molecular FormulaC22H12N4O2S4
Molecular Weight492.63 g/mol
Exact Mass491.98
IUPAC Name5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
SMILESO=c1c2sc3sc4c(=O)n(-c5ccccc5)c(=S)[nH]c4c3c2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C22H12N4O2S4/c27-18-16-14(23-21(29)25(18)11-7-3-1-4-8-11)13-15-17(32-20(13)31-16)19(28)26(22(30)24-15)12-9-5-2-6-10-12/h1-10H,(H,23,29)(H,24,30)
InChIKeyDNPSUISCUCBUIK-UHFFFAOYSA-N
XLogP5.69
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione?
The IUPAC name of 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione (CID 15475068) is 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione.
What is the SMILES notation for 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione?
The canonical SMILES for 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione is O=c1c2sc3sc4c(=O)n(-c5ccccc5)c(=S)[nH]c4c3c2[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione?
The InChIKey is DNPSUISCUCBUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4O2S4/c27-18-16-14(23-21(29)25(18)11-7-3-1-4-8-11)13-15-17(32-20(13)31-16)19(28)26(22(30)24-15)12-9-5-2-6-10-12/h1-10H,(H,23,29)(H,24,30).
What are the key properties of 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione?
5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione has a molecular weight of 492.63 g/mol, XLogP of 5.69, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione is sourced from PubChem (CID 15475068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).