(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one

C64H47FN2O2 — CID 137457138

IUPAC(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
SMILESC/C(O)=C(\F)C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccccc2)c1
InChIInChI=1S/C64H47FN2O2/c1-43(68)64(65)63(69)35-34-46-24-14-15-29-52(46)49-36-50(53-30-16-18-32-55(53)59-41-66-61(47-25-10-4-11-26-47)39-57(59)44-20-6-2-7-21-44)38-51(37-49)54-31-17-19-33-56(54)60-42-67-62(48-27-12-5-13-28-48)40-58(60)45-22-8-3-9-23-45/h2-33,36-42,68H,34-35H2,1H3/b64-43+
InChIKeyZKCRCYLLQDFBHB-RSGMVYIYSA-N
MW895.09 g/mol
LogP16.74
Rot. Bonds13

About (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one

(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one (PubChem CID 137457138) has the molecular formula C64H47FN2O2 and a molecular weight of 895.09 g/mol. Its IUPAC name is (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one.

Molecular Properties

Compound Name(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
PubChem CID137457138
Molecular FormulaC64H47FN2O2
Molecular Weight895.09 g/mol
Exact Mass894.36
IUPAC Name(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
SMILESC/C(O)=C(\F)C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccccc2)c1
InChIInChI=1S/C64H47FN2O2/c1-43(68)64(65)63(69)35-34-46-24-14-15-29-52(46)49-36-50(53-30-16-18-32-55(53)59-41-66-61(47-25-10-4-11-26-47)39-57(59)44-20-6-2-7-21-44)38-51(37-49)54-31-17-19-33-56(54)60-42-67-62(48-27-12-5-13-28-48)40-58(60)45-22-8-3-9-23-45/h2-33,36-42,68H,34-35H2,1H3/b64-43+
InChIKeyZKCRCYLLQDFBHB-RSGMVYIYSA-N
XLogP16.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.09
LogP ≤ 516.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one?
The IUPAC name of (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one (CID 137457138) is (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one.
What is the SMILES notation for (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one?
The canonical SMILES for (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one is C/C(O)=C(\F)C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccccc2)c1.
What is the InChIKey of (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one?
The InChIKey is ZKCRCYLLQDFBHB-RSGMVYIYSA-N. The full InChI is InChI=1S/C64H47FN2O2/c1-43(68)64(65)63(69)35-34-46-24-14-15-29-52(46)49-36-50(53-30-16-18-32-55(53)59-41-66-61(47-25-10-4-11-26-47)39-57(59)44-20-6-2-7-21-44)38-51(37-49)54-31-17-19-33-56(54)60-42-67-62(48-27-12-5-13-28-48)40-58(60)45-22-8-3-9-23-45/h2-33,36-42,68H,34-35H2,1H3/b64-43+.
What are the key properties of (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one?
(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one has a molecular weight of 895.09 g/mol, XLogP of 16.74, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one is sourced from PubChem (CID 137457138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).