4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine

C50H32N4O — CID 134572090

IUPAC4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine
SMILESc1ccc(-c2ncc(-c3cc(-c4ccc5c(c4)-c4ccccc4Oc4ccccc4-c4ccccc4-c4ccccc4-5)nc(-c4ccccc4)n3)cn2)cc1
InChIInChI=1S/C50H32N4O/c1-3-15-33(16-4-1)49-51-31-36(32-52-49)46-30-45(53-50(54-46)34-17-5-2-6-18-34)35-27-28-41-39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-23-11-13-25-47(42)55-48-26-14-12-24-43(48)44(41)29-35/h1-32H
InChIKeyJIKQKBLAAZEQFY-UHFFFAOYSA-N
MW704.83 g/mol
LogP12.71
Rot. Bonds4

About 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine

4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine (PubChem CID 134572090) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine.

Molecular Properties

Compound Name4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine
PubChem CID134572090
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine
SMILESc1ccc(-c2ncc(-c3cc(-c4ccc5c(c4)-c4ccccc4Oc4ccccc4-c4ccccc4-c4ccccc4-5)nc(-c4ccccc4)n3)cn2)cc1
InChIInChI=1S/C50H32N4O/c1-3-15-33(16-4-1)49-51-31-36(32-52-49)46-30-45(53-50(54-46)34-17-5-2-6-18-34)35-27-28-41-39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-23-11-13-25-47(42)55-48-26-14-12-24-43(48)44(41)29-35/h1-32H
InChIKeyJIKQKBLAAZEQFY-UHFFFAOYSA-N
XLogP12.71
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(30,30-dimethyl-26-oxaoctacyclo[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-octadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine
CID 134571997
2-(26-oxahexacyclo[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-pentadecaen-4-yl)-4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)pyrimidine
CID 134571987
2,4-diphenyl-6-[3-[3-[4-phenyl-3-(2-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine
CID 121450646
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine
CID 139306316
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
4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 164937047
4-[4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 164936933
2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 174257491
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
4-[4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
CID 164937180
2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573604
7-(4,6-diphenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline
CID 167261542

Frequently Asked Questions

What is the IUPAC name of 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine?
The IUPAC name of 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine (CID 134572090) is 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine.
What is the SMILES notation for 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine?
The canonical SMILES for 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine is c1ccc(-c2ncc(-c3cc(-c4ccc5c(c4)-c4ccccc4Oc4ccccc4-c4ccccc4-c4ccccc4-5)nc(-c4ccccc4)n3)cn2)cc1.
What is the InChIKey of 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine?
The InChIKey is JIKQKBLAAZEQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-3-15-33(16-4-1)49-51-31-36(32-52-49)46-30-45(53-50(54-46)34-17-5-2-6-18-34)35-27-28-41-39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-23-11-13-25-47(42)55-48-26-14-12-24-43(48)44(41)29-35/h1-32H.
What are the key properties of 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine?
4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine has a molecular weight of 704.83 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(26-oxahexacyclo[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-pentadecaen-4-yl)-2-phenyl-6-(2-phenylpyrimidin-5-yl)pyrimidine is sourced from PubChem (CID 134572090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).