2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione

C48H26O4S2 — CID 165101871

About 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione

2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione (PubChem CID 165101871) has the molecular formula C48H26O4S2 and a molecular weight of 730.87 g/mol. Its IUPAC name is 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
• PubChem CID: 165101871
• Molecular Formula: C48H26O4S2
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.13
• IUPAC Name: 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
• SMILES: Cc1c2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2c(C)c2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc12
• InChI: InChI=1S/C48H26O4S2/c1-23-35-19-33(21-41-43(49)37-15-29-11-25-7-3-4-8-26(25)12-30(29)16-38(37)44(41)50)54-48(35)24(2)36-20-34(53-47(23)36)22-42-45(51)39-17-31-13-27-9-5-6-10-28(27)14-32(31)18-40(39)46(42)52/h3-22H,1-2H3
• InChIKey: HUZPACAERGWYRT-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?

The IUPAC name of 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione (CID 165101871) is 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione.

What is the SMILES notation for 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?

The canonical SMILES for 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione is Cc1c2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2c(C)c2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc12.

What is the InChIKey of 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?

The InChIKey is HUZPACAERGWYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26O4S2/c1-23-35-19-33(21-41-43(49)37-15-29-11-25-7-3-4-8-26(25)12-30(29)16-38(37)44(41)50)54-48(35)24(2)36-20-34(53-47(23)36)22-42-45(51)39-17-31-13-27-9-5-6-10-28(27)14-32(31)18-40(39)46(42)52/h3-22H,1-2H3.

What are the key properties of 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?

2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione has a molecular weight of 730.87 g/mol, XLogP of 12.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione is sourced from PubChem (CID 165101871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).