2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole

C52H65F4N2O+ — CID 91279927

About 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole

2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole (PubChem CID 91279927) has the molecular formula C52H65F4N2O+ and a molecular weight of 810.10 g/mol. Its IUPAC name is 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole.

Molecular Properties

• Compound Name: 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
• PubChem CID: 91279927
• Molecular Formula: C52H65F4N2O+
• Molecular Weight: 810.10 g/mol
• Exact Mass: 809.50
• IUPAC Name: 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
• SMILES: CCCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCC)c4ccc(C)cc4C3(C)C)=C2c2c(F)c(F)c(OCCCC)c(F)c2F)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C52H65F4N2O/c1-10-13-16-29-57-40-25-21-34(4)32-38(40)51(6,7)42(57)27-23-36-19-18-20-37(44(36)45-46(53)48(55)50(49(56)47(45)54)59-31-15-12-3)24-28-43-52(8,9)39-33-35(5)22-26-41(39)58(43)30-17-14-11-2/h21-28,32-33H,10-20,29-31H2,1-9H3/q+1
• InChIKey: QPROGLYCZABJLD-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.10
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole?

The IUPAC name of 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole (CID 91279927) is 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole.

What is the SMILES notation for 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole?

The canonical SMILES for 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole is CCCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCC)c4ccc(C)cc4C3(C)C)=C2c2c(F)c(F)c(OCCCC)c(F)c2F)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole?

The InChIKey is QPROGLYCZABJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65F4N2O/c1-10-13-16-29-57-40-25-21-34(4)32-38(40)51(6,7)42(57)27-23-36-19-18-20-37(44(36)45-46(53)48(55)50(49(56)47(45)54)59-31-15-12-3)24-28-43-52(8,9)39-33-35(5)22-26-41(39)58(43)30-17-14-11-2/h21-28,32-33H,10-20,29-31H2,1-9H3/q+1.

What are the key properties of 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole?

2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole has a molecular weight of 810.10 g/mol, XLogP of 14.60, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole is sourced from PubChem (CID 91279927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).