2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C51H33F2N3O2 — CID 59133551

IUPAC2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1oc2c(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc(F)cc5c(-c6ccccc6)c(C)oc45)c3)cc(F)cc2c1-c1ccccc1
InChIInChI=1S/C51H33F2N3O2/c1-30-45(32-15-7-3-8-16-32)43-28-39(52)26-41(47(43)57-30)36-23-37(42-27-40(53)29-44-46(31(2)58-48(42)44)33-17-9-4-10-18-33)25-38(24-36)51-55-49(34-19-11-5-12-20-34)54-50(56-51)35-21-13-6-14-22-35/h3-29H,1-2H3
InChIKeyIKEFNKJIOYMUFK-UHFFFAOYSA-N
MW757.84 g/mol
LogP13.93
Rot. Bonds7

About 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 59133551) has the molecular formula C51H33F2N3O2 and a molecular weight of 757.84 g/mol. Its IUPAC name is 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID59133551
Molecular FormulaC51H33F2N3O2
Molecular Weight757.84 g/mol
Exact Mass757.25
IUPAC Name2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1oc2c(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc(F)cc5c(-c6ccccc6)c(C)oc45)c3)cc(F)cc2c1-c1ccccc1
InChIInChI=1S/C51H33F2N3O2/c1-30-45(32-15-7-3-8-16-32)43-28-39(52)26-41(47(43)57-30)36-23-37(42-27-40(53)29-44-46(31(2)58-48(42)44)33-17-9-4-10-18-33)25-38(24-36)51-55-49(34-19-11-5-12-20-34)54-50(56-51)35-21-13-6-14-22-35/h3-29H,1-2H3
InChIKeyIKEFNKJIOYMUFK-UHFFFAOYSA-N
XLogP13.93
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.84
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 59133551) is 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is Cc1oc2c(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc(F)cc5c(-c6ccccc6)c(C)oc45)c3)cc(F)cc2c1-c1ccccc1.
What is the InChIKey of 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is IKEFNKJIOYMUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33F2N3O2/c1-30-45(32-15-7-3-8-16-32)43-28-39(52)26-41(47(43)57-30)36-23-37(42-27-40(53)29-44-46(31(2)58-48(42)44)33-17-9-4-10-18-33)25-38(24-36)51-55-49(34-19-11-5-12-20-34)54-50(56-51)35-21-13-6-14-22-35/h3-29H,1-2H3.
What are the key properties of 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 757.84 g/mol, XLogP of 13.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(5-fluoro-2-methyl-3-phenyl-1-benzofuran-7-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 59133551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).