2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

C53H46O4S2 — CID 90059094

About 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059094) has the molecular formula C53H46O4S2 and a molecular weight of 811.08 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 90059094
• Molecular Formula: C53H46O4S2
• Molecular Weight: 811.08 g/mol
• Exact Mass: 810.28
• IUPAC Name: 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
• InChI: InChI=1S/C53H46O4S2/c1-3-5-7-13-27-53(28-14-8-6-4-2)45-29-33(47-25-21-35(58-47)31-43-49(54)39-15-9-10-16-40(39)50(43)55)19-23-37(45)38-24-20-34(30-46(38)53)48-26-22-36(59-48)32-44-51(56)41-17-11-12-18-42(41)52(44)57/h9-12,15-26,29-32H,3-8,13-14,27-28H2,1-2H3
• InChIKey: JWQWGXOSAFZZAS-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.08
LogP ≤ 5	14.28
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': 'Aliphatic_long_chain', '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-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059094) is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCCCCCC1(CCCCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21.

What is the InChIKey of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?

The InChIKey is JWQWGXOSAFZZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46O4S2/c1-3-5-7-13-27-53(28-14-8-6-4-2)45-29-33(47-25-21-35(58-47)31-43-49(54)39-15-9-10-16-40(39)50(43)55)19-23-37(45)38-24-20-34(30-46(38)53)48-26-22-36(59-48)32-44-51(56)41-17-11-12-18-42(41)52(44)57/h9-12,15-26,29-32H,3-8,13-14,27-28H2,1-2H3.

What are the key properties of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?

2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 811.08 g/mol, XLogP of 14.28, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).