4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide

C57H35F2N3O2S — CID 134572110

IUPAC4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5ccc(F)cc5)c4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)cc2-c2ccccc21
InChIInChI=1S/C57H35F2N3O2S/c58-43-28-23-36(24-29-43)38-11-9-13-40(33-38)55-60-56(41-14-10-12-39(34-41)37-25-30-44(59)31-26-37)62-57(61-55)42-27-32-49-47-17-2-1-15-45(47)46-16-3-4-18-48(46)50-19-5-7-21-53(50)65(63,64)54-22-8-6-20-51(54)52(49)35-42/h1-35H
InChIKeyBKEQMCJJZIDBOD-UHFFFAOYSA-N
MW863.99 g/mol
LogP14.30
Rot. Bonds5

About 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide

4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide (PubChem CID 134572110) has the molecular formula C57H35F2N3O2S and a molecular weight of 863.99 g/mol. Its IUPAC name is 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide.

Molecular Properties

Compound Name4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
PubChem CID134572110
Molecular FormulaC57H35F2N3O2S
Molecular Weight863.99 g/mol
Exact Mass863.24
IUPAC Name4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5ccc(F)cc5)c4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)cc2-c2ccccc21
InChIInChI=1S/C57H35F2N3O2S/c58-43-28-23-36(24-29-43)38-11-9-13-40(33-38)55-60-56(41-14-10-12-39(34-41)37-25-30-44(59)31-26-37)62-57(61-55)42-27-32-49-47-17-2-1-15-45(47)46-16-3-4-18-48(46)50-19-5-7-21-53(50)65(63,64)54-22-8-6-20-51(54)52(49)35-42/h1-35H
InChIKeyBKEQMCJJZIDBOD-UHFFFAOYSA-N
XLogP14.30
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.99
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide with MolForge

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Related Compounds

3-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131653
4-(2,6-diphenylpyrimidin-4-yl)-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
CID 134572058
3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131802
2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
CID 163540814
2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide
CID 134595238
2-phenyl-4-(3-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052388
2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]-4-[2-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazine
CID 121264855
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052601
3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754964
2-(2,5-diphenylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 171052399
2-(2,5-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 171052590
3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754983

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide?
The IUPAC name of 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide (CID 134572110) is 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide.
What is the SMILES notation for 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide?
The canonical SMILES for 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide is O=S1(=O)c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5ccc(F)cc5)c4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)cc2-c2ccccc21.
What is the InChIKey of 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide?
The InChIKey is BKEQMCJJZIDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35F2N3O2S/c58-43-28-23-36(24-29-43)38-11-9-13-40(33-38)55-60-56(41-14-10-12-39(34-41)37-25-30-44(59)31-26-37)62-57(61-55)42-27-32-49-47-17-2-1-15-45(47)46-16-3-4-18-48(46)50-19-5-7-21-53(50)65(63,64)54-22-8-6-20-51(54)52(49)35-42/h1-35H.
What are the key properties of 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide?
4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide has a molecular weight of 863.99 g/mol, XLogP of 14.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide is sourced from PubChem (CID 134572110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).