carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde

C81H57N2O15S4Se4- — CID 162102949

IUPACcarbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde
SMILESCOC(=O)/C=C\C(=O)OC.COC(=O)c1cc2ccsc2cc1C(=O)OC.O=C1/C(=C\c2ccc(N3c4ccccc4[Se]c4ccccc43)[se]2)C(=O)c2cc3sccc3cc21.O=C1CC(=O)c2cc3sccc3cc21.O=Cc1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1.O=Cc1ccsc1C=O.[CH3-]
InChIInChI=1S/C28H15NO2SSe2.C17H11NOSe2.C12H10O4S.C11H6O2S.C6H8O4.C6H4O2S.CH3/c30-27-18-13-16-11-12-32-23(16)15-19(18)28(31)20(27)14-17-9-10-26(33-17)29-21-5-1-3-7-24(21)34-25-8-4-2-6-22(25)29;19-11-12-9-10-17(20-12)18-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)18;1-15-11(13)8-5-7-3-4-17-10(7)6-9(8)12(14)16-2;12-9-5-10(13)8-4-11-6(1-2-14-11)3-7(8)9;1-9-5(7)3-4-6(8)10-2;7-3-5-1-2-9-6(5)4-8;/h1-15H;1-11H;3-6H,1-2H3;1-4H,5H2;3-4H,1-2H3;1-4H;1H3/q;;;;;;-1/b20-14+;;;;4-3-;;
InChIKeyZFCYSKMTXLQQDR-LCABOMISSA-N
MW1742.45 g/mol
LogP13.71
Rot. Bonds10

About carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde

carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde (PubChem CID 162102949) has the molecular formula C81H57N2O15S4Se4- and a molecular weight of 1742.45 g/mol. Its IUPAC name is carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde.

Molecular Properties

Compound Namecarbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde
PubChem CID162102949
Molecular FormulaC81H57N2O15S4Se4-
Molecular Weight1742.45 g/mol
Exact Mass1744.93
IUPAC Namecarbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde
SMILESCOC(=O)/C=C\C(=O)OC.COC(=O)c1cc2ccsc2cc1C(=O)OC.O=C1/C(=C\c2ccc(N3c4ccccc4[Se]c4ccccc43)[se]2)C(=O)c2cc3sccc3cc21.O=C1CC(=O)c2cc3sccc3cc21.O=Cc1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1.O=Cc1ccsc1C=O.[CH3-]
InChIInChI=1S/C28H15NO2SSe2.C17H11NOSe2.C12H10O4S.C11H6O2S.C6H8O4.C6H4O2S.CH3/c30-27-18-13-16-11-12-32-23(16)15-19(18)28(31)20(27)14-17-9-10-26(33-17)29-21-5-1-3-7-24(21)34-25-8-4-2-6-22(25)29;19-11-12-9-10-17(20-12)18-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)18;1-15-11(13)8-5-7-3-4-17-10(7)6-9(8)12(14)16-2;12-9-5-10(13)8-4-11-6(1-2-14-11)3-7(8)9;1-9-5(7)3-4-6(8)10-2;7-3-5-1-2-9-6(5)4-8;/h1-15H;1-11H;3-6H,1-2H3;1-4H,5H2;3-4H,1-2H3;1-4H;1H3/q;;;;;;-1/b20-14+;;;;4-3-;;
InChIKeyZFCYSKMTXLQQDR-LCABOMISSA-N
XLogP13.71
TPSA231.17 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001742.45
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde?
The IUPAC name of carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde (CID 162102949) is carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde.
What is the SMILES notation for carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde?
The canonical SMILES for carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde is COC(=O)/C=C\C(=O)OC.COC(=O)c1cc2ccsc2cc1C(=O)OC.O=C1/C(=C\c2ccc(N3c4ccccc4[Se]c4ccccc43)[se]2)C(=O)c2cc3sccc3cc21.O=C1CC(=O)c2cc3sccc3cc21.O=Cc1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1.O=Cc1ccsc1C=O.[CH3-].
What is the InChIKey of carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde?
The InChIKey is ZFCYSKMTXLQQDR-LCABOMISSA-N. The full InChI is InChI=1S/C28H15NO2SSe2.C17H11NOSe2.C12H10O4S.C11H6O2S.C6H8O4.C6H4O2S.CH3/c30-27-18-13-16-11-12-32-23(16)15-19(18)28(31)20(27)14-17-9-10-26(33-17)29-21-5-1-3-7-24(21)34-25-8-4-2-6-22(25)29;19-11-12-9-10-17(20-12)18-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)18;1-15-11(13)8-5-7-3-4-17-10(7)6-9(8)12(14)16-2;12-9-5-10(13)8-4-11-6(1-2-14-11)3-7(8)9;1-9-5(7)3-4-6(8)10-2;7-3-5-1-2-9-6(5)4-8;/h1-15H;1-11H;3-6H,1-2H3;1-4H,5H2;3-4H,1-2H3;1-4H;1H3/q;;;;;;-1/b20-14+;;;;4-3-;;.
What are the key properties of carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde?
carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde has a molecular weight of 1742.45 g/mol, XLogP of 13.71, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta[f][1]benzothiole-5,7-dione;dimethyl 1-benzothiophene-5,6-dicarboxylate;dimethyl (Z)-but-2-enedioate;5-phenoselenazin-10-ylselenophene-2-carbaldehyde;(6E)-6-[(5-phenoselenazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][1]benzothiole-5,7-dione;thiophene-2,3-dicarbaldehyde is sourced from PubChem (CID 162102949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).