4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine

C50H38N2O2 — CID 169054834

IUPAC4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine
SMILESc1ccc2c(c1)oc1cc(-c3nc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)cc(-c4cccc5oc6ccccc6c45)n3)ccc12
InChIInChI=1S/C50H38N2O2/c1-3-9-44-38(6-1)39-21-18-36(25-47(39)54-44)49-51-42(26-43(52-49)40-8-5-11-46-48(40)41-7-2-4-10-45(41)53-46)35-14-12-33(13-15-35)34-16-19-37(20-17-34)50-27-30-22-31(28-50)24-32(23-30)29-50/h1-21,25-26,30-32H,22-24,27-29H2
InChIKeyHYLHBBQHKHLGPM-UHFFFAOYSA-N
MW698.87 g/mol
LogP13.41
Rot. Bonds5

About 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine

4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine (PubChem CID 169054834) has the molecular formula C50H38N2O2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine
PubChem CID169054834
Molecular FormulaC50H38N2O2
Molecular Weight698.87 g/mol
Exact Mass698.29
IUPAC Name4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine
SMILESc1ccc2c(c1)oc1cc(-c3nc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)cc(-c4cccc5oc6ccccc6c45)n3)ccc12
InChIInChI=1S/C50H38N2O2/c1-3-9-44-38(6-1)39-21-18-36(25-47(39)54-44)49-51-42(26-43(52-49)40-8-5-11-46-48(40)41-7-2-4-10-45(41)53-46)35-14-12-33(13-15-35)34-16-19-37(20-17-34)50-27-30-22-31(28-50)24-32(23-30)29-50/h1-21,25-26,30-32H,22-24,27-29H2
InChIKeyHYLHBBQHKHLGPM-UHFFFAOYSA-N
XLogP13.41
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-adamantyl)phenyl]-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798019
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidine
CID 139304383
2-[4-[4-(1-adamantyl)phenyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-(4-fluorophenyl)-1,3,5-triazine
CID 169054912
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine
CID 170215424
4-[4-(1-adamantyl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028585
1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155421754
N-[4-[4-(1-adamantyl)phenyl]phenyl]-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 169028650
7-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
CID 168807982

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine?
The IUPAC name of 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine (CID 169054834) is 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine.
What is the SMILES notation for 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine?
The canonical SMILES for 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine is c1ccc2c(c1)oc1cc(-c3nc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)cc(-c4cccc5oc6ccccc6c45)n3)ccc12.
What is the InChIKey of 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine?
The InChIKey is HYLHBBQHKHLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O2/c1-3-9-44-38(6-1)39-21-18-36(25-47(39)54-44)49-51-42(26-43(52-49)40-8-5-11-46-48(40)41-7-2-4-10-45(41)53-46)35-14-12-33(13-15-35)34-16-19-37(20-17-34)50-27-30-22-31(28-50)24-32(23-30)29-50/h1-21,25-26,30-32H,22-24,27-29H2.
What are the key properties of 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine?
4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine has a molecular weight of 698.87 g/mol, XLogP of 13.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine is sourced from PubChem (CID 169054834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).