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

C57H54O4S2 — CID 90059093

About 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-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-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 90059093) has the molecular formula C57H54O4S2 and a molecular weight of 867.19 g/mol. Its IUPAC name is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-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-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 90059093
• Molecular Formula: C57H54O4S2
• Molecular Weight: 867.19 g/mol
• Exact Mass: 866.35
• IUPAC Name: 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
• InChI: InChI=1S/C57H54O4S2/c1-3-5-7-9-11-17-31-57(32-18-12-10-8-6-4-2)49-33-37(51-29-25-39(62-51)35-47-53(58)43-19-13-14-20-44(43)54(47)59)23-27-41(49)42-28-24-38(34-50(42)57)52-30-26-40(63-52)36-48-55(60)45-21-15-16-22-46(45)56(48)61/h13-16,19-30,33-36H,3-12,17-18,31-32H2,1-2H3
• InChIKey: DMIKIBBVJSBTPP-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.19
LogP ≤ 5	15.84
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-dioctylfluoren-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-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 90059093) is 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-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-dioctylfluoren-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-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CCCCCCCCC1(CCCCCCCC)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-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?

The InChIKey is DMIKIBBVJSBTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54O4S2/c1-3-5-7-9-11-17-31-57(32-18-12-10-8-6-4-2)49-33-37(51-29-25-39(62-51)35-47-53(58)43-19-13-14-20-44(43)54(47)59)23-27-41(49)42-28-24-38(34-50(42)57)52-30-26-40(63-52)36-48-55(60)45-21-15-16-22-46(45)56(48)61/h13-16,19-30,33-36H,3-12,17-18,31-32H2,1-2H3.

What are the key properties of 2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-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-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 867.19 g/mol, XLogP of 15.84, 18 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-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 90059093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).