4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)

C37H32N2O5S7Y4-4 — CID 59538931

IUPAC4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)
SMILESCCCC/[N+](=C1/C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)C(c4cc[c-]s4)c4cc[c-]s4)s3)=C2[O-])S1)C(c1cc[c-]s1)c1cc[c-]s1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C37H33N2O5S7.4Y/c1-2-3-17-38(34(26-9-4-19-45-26)27-10-5-20-46-27)30-15-13-24(50-30)32-36(40)33(37(32)41)25-14-16-31(51-25)39(18-8-23-49-44-43-42)35(28-11-6-21-47-28)29-12-7-22-48-29;;;;/h4-7,9-16,24,32,34-35,40,42H,2-3,8,17-18,23H2,1H3;;;;/q-3;;;;/p-1/b38-30+;;;;
InChIKeyDLPHLJGYFRDXHJ-NNZHRWPVSA-M
MW1164.76 g/mol
LogP9.18
Rot. Bonds18

About 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)

4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium) (PubChem CID 59538931) has the molecular formula C37H32N2O5S7Y4-4 and a molecular weight of 1164.76 g/mol. Its IUPAC name is 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium).

Molecular Properties

Compound Name4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)
PubChem CID59538931
Molecular FormulaC37H32N2O5S7Y4-4
Molecular Weight1164.76 g/mol
Exact Mass1163.66
IUPAC Name4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)
SMILESCCCC/[N+](=C1/C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)C(c4cc[c-]s4)c4cc[c-]s4)s3)=C2[O-])S1)C(c1cc[c-]s1)c1cc[c-]s1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C37H33N2O5S7.4Y/c1-2-3-17-38(34(26-9-4-19-45-26)27-10-5-20-46-27)30-15-13-24(50-30)32-36(40)33(37(32)41)25-14-16-31(51-25)39(18-8-23-49-44-43-42)35(28-11-6-21-47-28)29-12-7-22-48-29;;;;/h4-7,9-16,24,32,34-35,40,42H,2-3,8,17-18,23H2,1H3;;;;/q-3;;;;/p-1/b38-30+;;;;
InChIKeyDLPHLJGYFRDXHJ-NNZHRWPVSA-M
XLogP9.18
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.76
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)?
The IUPAC name of 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium) (CID 59538931) is 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium).
What is the SMILES notation for 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)?
The canonical SMILES for 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium) is CCCC/[N+](=C1/C=CC(C2C(=O)C(c3ccc(N(CCCSOOO)C(c4cc[c-]s4)c4cc[c-]s4)s3)=C2[O-])S1)C(c1cc[c-]s1)c1cc[c-]s1.[Y].[Y].[Y].[Y].
What is the InChIKey of 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)?
The InChIKey is DLPHLJGYFRDXHJ-NNZHRWPVSA-M. The full InChI is InChI=1S/C37H33N2O5S7.4Y/c1-2-3-17-38(34(26-9-4-19-45-26)27-10-5-20-46-27)30-15-13-24(50-30)32-36(40)33(37(32)41)25-14-16-31(51-25)39(18-8-23-49-44-43-42)35(28-11-6-21-47-28)29-12-7-22-48-29;;;;/h4-7,9-16,24,32,34-35,40,42H,2-3,8,17-18,23H2,1H3;;;;/q-3;;;;/p-1/b38-30+;;;;.
What are the key properties of 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium)?
4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium) has a molecular weight of 1164.76 g/mol, XLogP of 9.18, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(2H-thiophen-2-id-5-yl)methyl-butylazaniumylidene]-2H-thiophen-2-yl]-2-[5-[bis(2H-thiophen-2-id-5-yl)methyl-[3-(trioxidanylsulfanyl)propyl]amino]thiophen-2-yl]-3-oxocyclobuten-1-olate;tetrakis(yttrium) is sourced from PubChem (CID 59538931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).