5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione

C30H23NO2S — CID 166031026

IUPAC5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
SMILESO=C1C(=CC2=CC=C(N3c4ccccc4C4(CCCC4)c4ccccc43)C2)C(=O)c2cscc21
InChIInChI=1S/C30H23NO2S/c32-28-21(29(33)23-18-34-17-22(23)28)16-19-11-12-20(15-19)31-26-9-3-1-7-24(26)30(13-5-6-14-30)25-8-2-4-10-27(25)31/h1-4,7-12,16-18H,5-6,13-15H2
InChIKeyRBIJBNNKNGAZJA-UHFFFAOYSA-N
MW461.59 g/mol
LogP7.28
Rot. Bonds2

About 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione

5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione (PubChem CID 166031026) has the molecular formula C30H23NO2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
PubChem CID166031026
Molecular FormulaC30H23NO2S
Molecular Weight461.59 g/mol
Exact Mass461.14
IUPAC Name5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
SMILESO=C1C(=CC2=CC=C(N3c4ccccc4C4(CCCC4)c4ccccc43)C2)C(=O)c2cscc21
InChIInChI=1S/C30H23NO2S/c32-28-21(29(33)23-18-34-17-22(23)28)16-19-11-12-20(15-19)31-26-9-3-1-7-24(26)30(13-5-6-14-30)25-8-2-4-10-27(25)31/h1-4,7-12,16-18H,5-6,13-15H2
InChIKeyRBIJBNNKNGAZJA-UHFFFAOYSA-N
XLogP7.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione (CID 166031026) is 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione is O=C1C(=CC2=CC=C(N3c4ccccc4C4(CCCC4)c4ccccc43)C2)C(=O)c2cscc21.
What is the InChIKey of 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The InChIKey is RBIJBNNKNGAZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO2S/c32-28-21(29(33)23-18-34-17-22(23)28)16-19-11-12-20(15-19)31-26-9-3-1-7-24(26)30(13-5-6-14-30)25-8-2-4-10-27(25)31/h1-4,7-12,16-18H,5-6,13-15H2.
What are the key properties of 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione has a molecular weight of 461.59 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-spiro[acridine-9,1'-cyclopentane]-10-ylcyclopenta-1,3-dien-1-yl)methylidene]cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 166031026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).