(4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

C81H100N2O4 — CID 162702949

About (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

(4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 162702949) has the molecular formula C81H100N2O4 and a molecular weight of 1165.70 g/mol. Its IUPAC name is (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 162702949
• Molecular Formula: C81H100N2O4
• Molecular Weight: 1165.70 g/mol
• Exact Mass: 1164.77
• IUPAC Name: (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C)cc(OCCCCCC[N+]4=C(/C=C5/C(=O)C(/C=C6/N(CCCCCCOc7ccccc7)c7ccccc7C6(C)C)=C5[O-])C(C)(C)c5ccccc54)c3)cc21
• InChI: InChI=1S/C81H100N2O4/c1-9-11-13-15-17-30-46-81(47-31-18-16-14-12-10-2)71-54-59(3)42-44-65(71)66-45-43-61(56-72(66)81)62-52-60(4)53-64(55-62)87-51-35-22-20-33-49-83-74-41-29-27-39-70(74)80(7,8)76(83)58-68-77(84)67(78(68)85)57-75-79(5,6)69-38-26-28-40-73(69)82(75)48-32-19-21-34-50-86-63-36-24-23-25-37-63/h23-29,36-45,52-58H,9-22,30-35,46-51H2,1-8H3
• InChIKey: RTUYUDBEFLXIPM-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 64.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.70
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 162702949) is (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C)cc(OCCCCCC[N+]4=C(/C=C5/C(=O)C(/C=C6/N(CCCCCCOc7ccccc7)c7ccccc7C6(C)C)=C5[O-])C(C)(C)c5ccccc54)c3)cc21.

What is the InChIKey of (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The InChIKey is RTUYUDBEFLXIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H100N2O4/c1-9-11-13-15-17-30-46-81(47-31-18-16-14-12-10-2)71-54-59(3)42-44-65(71)66-45-43-61(56-72(66)81)62-52-60(4)53-64(55-62)87-51-35-22-20-33-49-83-74-41-29-27-39-70(74)80(7,8)76(83)58-68-77(84)67(78(68)85)57-75-79(5,6)69-38-26-28-40-73(69)82(75)48-32-19-21-34-50-86-63-36-24-23-25-37-63/h23-29,36-45,52-58H,9-22,30-35,46-51H2,1-8H3.

What are the key properties of (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

(4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 1165.70 g/mol, XLogP of 20.20, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 162702949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).