2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione

C58H50F7NO3S2 — CID 123939683

About 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione

2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione (PubChem CID 123939683) has the molecular formula C58H50F7NO3S2 and a molecular weight of 1006.16 g/mol. Its IUPAC name is 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione
• PubChem CID: 123939683
• Molecular Formula: C58H50F7NO3S2
• Molecular Weight: 1006.16 g/mol
• Exact Mass: 1005.31
• IUPAC Name: 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione
• SMILES: [H]/N=C1\C(=Cc2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(C=C6C(=O)c7c(F)c(C)c(F)c(F)c7C6=O)s5)ccc3-4)s2)C(=O)c2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C58H50F7NO3S2/c1-4-6-8-10-12-14-24-58(25-15-13-11-9-7-5-2)39-26-31(41-22-18-33(70-41)28-37-54(66)43-44(55(37)67)51(63)53(65)52(64)49(43)61)16-20-35(39)36-21-17-32(27-40(36)58)42-23-19-34(71-42)29-38-56(68)45-46(57(38)69)50(62)48(60)30(3)47(45)59/h16-23,26-29,66H,4-15,24-25H2,1-3H3/b37-28?,38-29?,66-54+
• InChIKey: LVIZZCXVAUJSMT-WWJKQUOPSA-N
• XLogP: 17.30
• TPSA: 75.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.16
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione?

The IUPAC name of 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione (CID 123939683) is 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione.

What is the SMILES notation for 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione?

The canonical SMILES for 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione is [H]/N=C1\C(=Cc2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(C=C6C(=O)c7c(F)c(C)c(F)c(F)c7C6=O)s5)ccc3-4)s2)C(=O)c2c(F)c(F)c(F)c(F)c21.

What is the InChIKey of 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione?

The InChIKey is LVIZZCXVAUJSMT-WWJKQUOPSA-N. The full InChI is InChI=1S/C58H50F7NO3S2/c1-4-6-8-10-12-14-24-58(25-15-13-11-9-7-5-2)39-26-31(41-22-18-33(70-41)28-37-54(66)43-44(55(37)67)51(63)53(65)52(64)49(43)61)16-20-35(39)36-21-17-32(27-40(36)58)42-23-19-34(71-42)29-38-56(68)45-46(57(38)69)50(62)48(60)30(3)47(45)59/h16-23,26-29,66H,4-15,24-25H2,1-3H3/b37-28?,38-29?,66-54+.

What are the key properties of 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione?

2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione has a molecular weight of 1006.16 g/mol, XLogP of 17.30, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1-imino-3-oxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,7-trifluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 123939683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).