tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione

C125H85N5O11S9 — CID 167631433

IUPACtetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione
SMILESO=C1/C(=C\C2=CC=C(N3c4ccccc4Oc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12
InChIInChI=1S/C25H17NO3S.4C25H17NO2S2/c27-23-17-11-12-30-25(17)24(28)18(23)14-15-9-10-16(13-15)26-19-5-1-3-7-21(19)29-22-8-4-2-6-20(22)26;4*27-23-17-11-12-29-25(17)24(28)18(23)14-15-9-10-16(13-15)26-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)26/h5*1-12,14,17,25H,13H2/b5*18-14+
InChIKeyNVZTWBCBJMDHKD-XWQSULGESA-N
MW2121.68 g/mol
LogP28.78
Rot. Bonds10

About tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione

tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione (PubChem CID 167631433) has the molecular formula C125H85N5O11S9 and a molecular weight of 2121.68 g/mol. Its IUPAC name is tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Nametetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione
PubChem CID167631433
Molecular FormulaC125H85N5O11S9
Molecular Weight2121.68 g/mol
Exact Mass2119.37
IUPAC Nametetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione
SMILESO=C1/C(=C\C2=CC=C(N3c4ccccc4Oc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12
InChIInChI=1S/C25H17NO3S.4C25H17NO2S2/c27-23-17-11-12-30-25(17)24(28)18(23)14-15-9-10-16(13-15)26-19-5-1-3-7-21(19)29-22-8-4-2-6-20(22)26;4*27-23-17-11-12-29-25(17)24(28)18(23)14-15-9-10-16(13-15)26-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)26/h5*1-12,14,17,25H,13H2/b5*18-14+
InChIKeyNVZTWBCBJMDHKD-XWQSULGESA-N
XLogP28.78
TPSA196.13 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002121.68
LogP ≤ 528.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione?
The IUPAC name of tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione (CID 167631433) is tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione is O=C1/C(=C\C2=CC=C(N3c4ccccc4Oc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.O=C1/C(=C\C2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)C2SC=CC12.
What is the InChIKey of tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione?
The InChIKey is NVZTWBCBJMDHKD-XWQSULGESA-N. The full InChI is InChI=1S/C25H17NO3S.4C25H17NO2S2/c27-23-17-11-12-30-25(17)24(28)18(23)14-15-9-10-16(13-15)26-19-5-1-3-7-21(19)29-22-8-4-2-6-20(22)26;4*27-23-17-11-12-29-25(17)24(28)18(23)14-15-9-10-16(13-15)26-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)26/h5*1-12,14,17,25H,13H2/b5*18-14+.
What are the key properties of tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione?
tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione has a molecular weight of 2121.68 g/mol, XLogP of 28.78, 10 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((5E)-5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione);(5E)-5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]-3a,6a-dihydrocyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 167631433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).