(2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione

C37H30N4O4S3 — CID 167059576

IUPAC(2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione
SMILESC/C=C1/C(=O)/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\C(=O)C7=CCC(CN=[N+]=[N-])C=C7C6=O)sc54)c3C23CCCCC3)C(=O)/C1=C/NC
InChIInChI=1S/C37H30N4O4S3/c1-3-21-26(17-39-2)33(45)24(30(21)42)12-19-13-27-29(37(19)9-5-4-6-10-37)35-36(47-27)34-28(48-35)15-20(46-34)14-25-31(43)22-8-7-18(16-40-41-38)11-23(22)32(25)44/h3,8,11-15,17-18,39H,4-7,9-10,16H2,1-2H3/b21-3+,24-12-,25-14+,26-17+
InChIKeyZRMYQFJWZIBPHI-VVLTYHTNSA-N
MW690.87 g/mol
LogP8.62
Rot. Bonds5

About (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione

(2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione (PubChem CID 167059576) has the molecular formula C37H30N4O4S3 and a molecular weight of 690.87 g/mol. Its IUPAC name is (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione.

Molecular Properties

Compound Name(2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione
PubChem CID167059576
Molecular FormulaC37H30N4O4S3
Molecular Weight690.87 g/mol
Exact Mass690.14
IUPAC Name(2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione
SMILESC/C=C1/C(=O)/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\C(=O)C7=CCC(CN=[N+]=[N-])C=C7C6=O)sc54)c3C23CCCCC3)C(=O)/C1=C/NC
InChIInChI=1S/C37H30N4O4S3/c1-3-21-26(17-39-2)33(45)24(30(21)42)12-19-13-27-29(37(19)9-5-4-6-10-37)35-36(47-27)34-28(48-35)15-20(46-34)14-25-31(43)22-8-7-18(16-40-41-38)11-23(22)32(25)44/h3,8,11-15,17-18,39H,4-7,9-10,16H2,1-2H3/b21-3+,24-12-,25-14+,26-17+
InChIKeyZRMYQFJWZIBPHI-VVLTYHTNSA-N
XLogP8.62
TPSA129.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione with MolForge

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Related Compounds

2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile
CID 167059577

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione?
The IUPAC name of (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione (CID 167059576) is (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione.
What is the SMILES notation for (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione?
The canonical SMILES for (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione is C/C=C1/C(=O)/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\C(=O)C7=CCC(CN=[N+]=[N-])C=C7C6=O)sc54)c3C23CCCCC3)C(=O)/C1=C/NC.
What is the InChIKey of (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione?
The InChIKey is ZRMYQFJWZIBPHI-VVLTYHTNSA-N. The full InChI is InChI=1S/C37H30N4O4S3/c1-3-21-26(17-39-2)33(45)24(30(21)42)12-19-13-27-29(37(19)9-5-4-6-10-37)35-36(47-27)34-28(48-35)15-20(46-34)14-25-31(43)22-8-7-18(16-40-41-38)11-23(22)32(25)44/h3,8,11-15,17-18,39H,4-7,9-10,16H2,1-2H3/b21-3+,24-12-,25-14+,26-17+.
What are the key properties of (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione?
(2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione has a molecular weight of 690.87 g/mol, XLogP of 8.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione is sourced from PubChem (CID 167059576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).