[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate

C59H63F6N2O7P — CID 158240364

IUPAC[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(/C=C/c4ccncc4)cc3)cc2)cc1.C=C(C)C(=O)OCCCCCC[n+]1ccc(/C=C/c2ccccc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C36H35NO5.C23H28NO2.F6P/c1-27(2)35(38)41-26-6-4-3-5-25-40-33-17-13-30(14-18-33)31-15-19-34(20-16-31)42-36(39)32-11-9-28(10-12-32)7-8-29-21-23-37-24-22-29;1-20(2)23(25)26-19-9-4-3-8-16-24-17-14-22(15-18-24)13-12-21-10-6-5-7-11-21;1-7(2,3,4,5)6/h7-24H,1,3-6,25-26H2,2H3;5-7,10-15,17-18H,1,3-4,8-9,16,19H2,2H3;/q;+1;-1/b8-7+;13-12+;
InChIKeyHYZVBQODCPFVOG-XQNOZIGASA-N
MW1057.12 g/mol
LogP16.40
Rot. Bonds24

About [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate

[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate (PubChem CID 158240364) has the molecular formula C59H63F6N2O7P and a molecular weight of 1057.12 g/mol. Its IUPAC name is [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate.

Molecular Properties

Compound Name[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate
PubChem CID158240364
Molecular FormulaC59H63F6N2O7P
Molecular Weight1057.12 g/mol
Exact Mass1056.43
IUPAC Name[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(/C=C/c4ccncc4)cc3)cc2)cc1.C=C(C)C(=O)OCCCCCC[n+]1ccc(/C=C/c2ccccc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C36H35NO5.C23H28NO2.F6P/c1-27(2)35(38)41-26-6-4-3-5-25-40-33-17-13-30(14-18-33)31-15-19-34(20-16-31)42-36(39)32-11-9-28(10-12-32)7-8-29-21-23-37-24-22-29;1-20(2)23(25)26-19-9-4-3-8-16-24-17-14-22(15-18-24)13-12-21-10-6-5-7-11-21;1-7(2,3,4,5)6/h7-24H,1,3-6,25-26H2,2H3;5-7,10-15,17-18H,1,3-4,8-9,16,19H2,2H3;/q;+1;-1/b8-7+;13-12+;
InChIKeyHYZVBQODCPFVOG-XQNOZIGASA-N
XLogP16.40
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.12
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate?
The IUPAC name of [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate (CID 158240364) is [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate.
What is the SMILES notation for [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate?
The canonical SMILES for [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(/C=C/c4ccncc4)cc3)cc2)cc1.C=C(C)C(=O)OCCCCCC[n+]1ccc(/C=C/c2ccccc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate?
The InChIKey is HYZVBQODCPFVOG-XQNOZIGASA-N. The full InChI is InChI=1S/C36H35NO5.C23H28NO2.F6P/c1-27(2)35(38)41-26-6-4-3-5-25-40-33-17-13-30(14-18-33)31-15-19-34(20-16-31)42-36(39)32-11-9-28(10-12-32)7-8-29-21-23-37-24-22-29;1-20(2)23(25)26-19-9-4-3-8-16-24-17-14-22(15-18-24)13-12-21-10-6-5-7-11-21;1-7(2,3,4,5)6/h7-24H,1,3-6,25-26H2,2H3;5-7,10-15,17-18H,1,3-4,8-9,16,19H2,2H3;/q;+1;-1/b8-7+;13-12+;.
What are the key properties of [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate?
[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate has a molecular weight of 1057.12 g/mol, XLogP of 16.40, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenyl] 4-[(E)-2-pyridin-4-ylethenyl]benzoate;6-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate;hexafluorophosphate is sourced from PubChem (CID 158240364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).