1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene

C62H61FO2 — CID 58085017

IUPAC1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(CCc3ccc(C#Cc4cc(F)cc(C#Cc5ccc(CCc6ccc(-c7ccc(OCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C62H61FO2/c1-3-5-7-9-43-64-61-39-35-58(36-40-61)56-31-27-52(28-32-56)21-19-48-11-15-50(16-12-48)23-25-54-45-55(47-60(63)46-54)26-24-51-17-13-49(14-18-51)20-22-53-29-33-57(34-30-53)59-37-41-62(42-38-59)65-44-10-8-6-4-2/h11-18,27-42,45-47H,3-10,19-22,43-44H2,1-2H3
InChIKeyGPXTTZJEACPVIO-UHFFFAOYSA-N
MW857.17 g/mol
LogP15.45
Rot. Bonds20

About 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene

1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene (PubChem CID 58085017) has the molecular formula C62H61FO2 and a molecular weight of 857.17 g/mol. Its IUPAC name is 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene
PubChem CID58085017
Molecular FormulaC62H61FO2
Molecular Weight857.17 g/mol
Exact Mass856.47
IUPAC Name1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(CCc3ccc(C#Cc4cc(F)cc(C#Cc5ccc(CCc6ccc(-c7ccc(OCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C62H61FO2/c1-3-5-7-9-43-64-61-39-35-58(36-40-61)56-31-27-52(28-32-56)21-19-48-11-15-50(16-12-48)23-25-54-45-55(47-60(63)46-54)26-24-51-17-13-49(14-18-51)20-22-53-29-33-57(34-30-53)59-37-41-62(42-38-59)65-44-10-8-6-4-2/h11-18,27-42,45-47H,3-10,19-22,43-44H2,1-2H3
InChIKeyGPXTTZJEACPVIO-UHFFFAOYSA-N
XLogP15.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.17
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene (CID 58085017) is 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene is CCCCCCOc1ccc(-c2ccc(CCc3ccc(C#Cc4cc(F)cc(C#Cc5ccc(CCc6ccc(-c7ccc(OCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene?
The InChIKey is GPXTTZJEACPVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61FO2/c1-3-5-7-9-43-64-61-39-35-58(36-40-61)56-31-27-52(28-32-56)21-19-48-11-15-50(16-12-48)23-25-54-45-55(47-60(63)46-54)26-24-51-17-13-49(14-18-51)20-22-53-29-33-57(34-30-53)59-37-41-62(42-38-59)65-44-10-8-6-4-2/h11-18,27-42,45-47H,3-10,19-22,43-44H2,1-2H3.
What are the key properties of 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene?
1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene has a molecular weight of 857.17 g/mol, XLogP of 15.45, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,5-bis[2-[4-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 58085017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).