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

C59H40N4O — CID 134571997

IUPAC4-(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
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1-c1ccccc1-c1ccccc1-c1ccc(-c2cc(-c4cnc(-c5ccccc5)nc4)nc(-c4ccccc4)n2)cc1-3
InChIInChI=1S/C59H40N4O/c1-59(2)51-27-15-13-25-46(51)49-32-50-48-31-39(53-34-54(63-58(62-53)38-19-7-4-8-20-38)40-35-60-57(61-36-40)37-17-5-3-6-18-37)29-30-45(48)43-23-10-9-21-41(43)42-22-11-12-24-44(42)47-26-14-16-28-55(47)64-56(50)33-52(49)59/h3-36H,1-2H3
InChIKeyRZJBJDZRNKJULI-UHFFFAOYSA-N
MW821.00 g/mol
LogP15.01
Rot. Bonds4

About 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

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 (PubChem CID 134571997) has the molecular formula C59H40N4O and a molecular weight of 821.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID134571997
Molecular FormulaC59H40N4O
Molecular Weight821.00 g/mol
Exact Mass820.32
IUPAC Name4-(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
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1-c1ccccc1-c1ccccc1-c1ccc(-c2cc(-c4cnc(-c5ccccc5)nc4)nc(-c4ccccc4)n2)cc1-3
InChIInChI=1S/C59H40N4O/c1-59(2)51-27-15-13-25-46(51)49-32-50-48-31-39(53-34-54(63-58(62-53)38-19-7-4-8-20-38)40-35-60-57(61-36-40)37-17-5-3-6-18-37)29-30-45(48)43-23-10-9-21-41(43)42-22-11-12-24-44(42)47-26-14-16-28-55(47)64-56(50)33-52(49)59/h3-36H,1-2H3
InChIKeyRZJBJDZRNKJULI-UHFFFAOYSA-N
XLogP15.01
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.00
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine
CID 164936996
5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine
CID 134571433
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 138495777
2-(9,9-dimethylfluoren-3-yl)-4-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154613773
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
2-(9,9-dimethylfluoren-2-yl)-4-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-[6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158946887
4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine
CID 138574344
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine
CID 138573631
2-(6,6-dimethyl-12-methylideneindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 138646334
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1-c1ccccc1-c1ccccc1-c1ccc(-c2cc(-c4cnc(-c5ccccc5)nc4)nc(-c4ccccc4)n2)cc1-3.
What is the InChIKey of 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?
The InChIKey is RZJBJDZRNKJULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N4O/c1-59(2)51-27-15-13-25-46(51)49-32-50-48-31-39(53-34-54(63-58(62-53)38-19-7-4-8-20-38)40-35-60-57(61-36-40)37-17-5-3-6-18-37)29-30-45(48)43-23-10-9-21-41(43)42-22-11-12-24-44(42)47-26-14-16-28-55(47)64-56(50)33-52(49)59/h3-36H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 821.00 g/mol, XLogP of 15.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134571997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).