2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione

C34H18O4S2 — CID 176643790

About 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione

2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione (PubChem CID 176643790) has the molecular formula C34H18O4S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione
• PubChem CID: 176643790
• Molecular Formula: C34H18O4S2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.06
• IUPAC Name: 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione
• SMILES: O=C1C(=Cc2ccc(-c3ccc(-c4ccc(C=C5C(=O)c6ccccc6C5=O)s4)s3)cc2)C(=O)c2ccccc21
• InChI: InChI=1S/C34H18O4S2/c35-31-22-5-1-2-6-23(22)32(36)26(31)17-19-9-11-20(12-10-19)28-15-16-30(40-28)29-14-13-21(39-29)18-27-33(37)24-7-3-4-8-25(24)34(27)38/h1-18H
• InChIKey: HQRKIISWFWOXOZ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	8.07
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione (CID 176643790) is 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(-c3ccc(-c4ccc(C=C5C(=O)c6ccccc6C5=O)s4)s3)cc2)C(=O)c2ccccc21.

What is the InChIKey of 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione?

The InChIKey is HQRKIISWFWOXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18O4S2/c35-31-22-5-1-2-6-23(22)32(36)26(31)17-19-9-11-20(12-10-19)28-15-16-30(40-28)29-14-13-21(39-29)18-27-33(37)24-7-3-4-8-25(24)34(27)38/h1-18H.

What are the key properties of 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione?

2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione has a molecular weight of 554.65 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 176643790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).