4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide

C49H31N3O2S — CID 134571939

IUPAC4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(-c3cc(-c4cccnc4)nc(-c4ccccc4)n3)cc2-c2ccc3ccccc3c21
InChIInChI=1S/C49H31N3O2S/c53-55(54)47-23-11-10-22-42(47)40-21-9-8-19-38(40)37-18-6-7-20-39(37)41-26-25-34(29-44(41)43-27-24-32-13-4-5-17-36(32)48(43)55)45-30-46(35-16-12-28-50-31-35)52-49(51-45)33-14-2-1-3-15-33/h1-31H
InChIKeyIMZDULMZEUSFQK-UHFFFAOYSA-N
MW725.87 g/mol
LogP11.84
Rot. Bonds3

About 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide

4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide (PubChem CID 134571939) has the molecular formula C49H31N3O2S and a molecular weight of 725.87 g/mol. Its IUPAC name is 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide.

Molecular Properties

Compound Name4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide
PubChem CID134571939
Molecular FormulaC49H31N3O2S
Molecular Weight725.87 g/mol
Exact Mass725.21
IUPAC Name4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(-c3cc(-c4cccnc4)nc(-c4ccccc4)n3)cc2-c2ccc3ccccc3c21
InChIInChI=1S/C49H31N3O2S/c53-55(54)47-23-11-10-22-42(47)40-21-9-8-19-38(40)37-18-6-7-20-39(37)41-26-25-34(29-44(41)43-27-24-32-13-4-5-17-36(32)48(43)55)45-30-46(35-16-12-28-50-31-35)52-49(51-45)33-14-2-1-3-15-33/h1-31H
InChIKeyIMZDULMZEUSFQK-UHFFFAOYSA-N
XLogP11.84
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide with MolForge

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Related Compounds

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
11'-(4,6-diphenylpyrimidin-2-yl)spiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide;11'-[4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-2-yl]spiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide;11'-[6-phenyl-2-(6-pyridin-3-yl-3-pyridinyl)pyrimidin-4-yl]spiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide;11'-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)spiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide
CID 158359150
30,30-dimethyl-4-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-26λ6-thiaoctacyclo[25.11.0.02,7.08,13.014,19.020,25.029,37.031,36]octatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,31,33,35,37-octadecaene 26,26-dioxide
CID 134572171
11'-[6-phenyl-2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide;11'-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide;11'-[6-phenyl-2-(6-pyridin-3-yl-3-pyridinyl)pyrimidin-4-yl]spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide;11'-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide
CID 158092779
11'-(2,6-diphenylpyrimidin-4-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide;11'-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide;11'-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide;11'-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide
CID 159529983
4-(3-naphthalen-1-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121477404
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
2-(26-oxaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
CID 134572141
11'-[4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-2-yl]spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 5,5-dioxide
CID 134573592
3-[3-(2,6-dipyridin-3-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 146185411
3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 146185536
3-[4-[4-(2,6-dipyridin-3-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
CID 146185312

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide?
The IUPAC name of 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide (CID 134571939) is 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide.
What is the SMILES notation for 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide?
The canonical SMILES for 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide is O=S1(=O)c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(-c3cc(-c4cccnc4)nc(-c4ccccc4)n3)cc2-c2ccc3ccccc3c21.
What is the InChIKey of 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide?
The InChIKey is IMZDULMZEUSFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O2S/c53-55(54)47-23-11-10-22-42(47)40-21-9-8-19-38(40)37-18-6-7-20-39(37)41-26-25-34(29-44(41)43-27-24-32-13-4-5-17-36(32)48(43)55)45-30-46(35-16-12-28-50-31-35)52-49(51-45)33-14-2-1-3-15-33/h1-31H.
What are the key properties of 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide?
4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide has a molecular weight of 725.87 g/mol, XLogP of 11.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)-26λ6-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaene 26,26-dioxide is sourced from PubChem (CID 134571939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).