tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione

C125H75N5O11S9 — CID 167585154

IUPACtetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
SMILESO=C1C(=CC2=CC=C(N3c4ccccc4Oc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21
InChIInChI=1S/C25H15NO3S.4C25H15NO2S2/c27-24-17(25(28)19-14-30-13-18(19)24)12-15-9-10-16(11-15)26-20-5-1-3-7-22(20)29-23-8-4-2-6-21(23)26;4*27-24-17(25(28)19-14-29-13-18(19)24)12-15-9-10-16(11-15)26-20-5-1-3-7-22(20)30-23-8-4-2-6-21(23)26/h5*1-10,12-14H,11H2
InChIKeyHRXIRWISKHJOHX-UHFFFAOYSA-N
MW2111.60 g/mol
LogP32.49
Rot. Bonds10

About tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione

tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione (PubChem CID 167585154) has the molecular formula C125H75N5O11S9 and a molecular weight of 2111.60 g/mol. Its IUPAC name is tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Nametetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
PubChem CID167585154
Molecular FormulaC125H75N5O11S9
Molecular Weight2111.60 g/mol
Exact Mass2109.29
IUPAC Nametetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
SMILESO=C1C(=CC2=CC=C(N3c4ccccc4Oc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21
InChIInChI=1S/C25H15NO3S.4C25H15NO2S2/c27-24-17(25(28)19-14-30-13-18(19)24)12-15-9-10-16(11-15)26-20-5-1-3-7-22(20)29-23-8-4-2-6-21(23)26;4*27-24-17(25(28)19-14-29-13-18(19)24)12-15-9-10-16(11-15)26-20-5-1-3-7-22(20)30-23-8-4-2-6-21(23)26/h5*1-10,12-14H,11H2
InChIKeyHRXIRWISKHJOHX-UHFFFAOYSA-N
XLogP32.49
TPSA196.13 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002111.60
LogP ≤ 532.49
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'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione (CID 167585154) is tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione is O=C1C(=CC2=CC=C(N3c4ccccc4Oc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.O=C1C(=CC2=CC=C(N3c4ccccc4Sc4ccccc43)C2)C(=O)c2cscc21.
What is the InChIKey of tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The InChIKey is HRXIRWISKHJOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO3S.4C25H15NO2S2/c27-24-17(25(28)19-14-30-13-18(19)24)12-15-9-10-16(11-15)26-20-5-1-3-7-22(20)29-23-8-4-2-6-21(23)26;4*27-24-17(25(28)19-14-29-13-18(19)24)12-15-9-10-16(11-15)26-20-5-1-3-7-22(20)30-23-8-4-2-6-21(23)26/h5*1-10,12-14H,11H2.
What are the key properties of tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione has a molecular weight of 2111.60 g/mol, XLogP of 32.49, 10 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(5-[(4-phenothiazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione);5-[(4-phenoxazin-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 167585154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).