4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine

C56H44N2O — CID 169054724

IUPAC4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc(-c4cc(-c5ccccc5)c5oc6ccc(-c7ccccc7)cc6c5c4)n3)cc2)cc1
InChIInChI=1S/C56H44N2O/c1-4-10-39(11-5-1)41-16-18-44(19-17-41)55-57-51(43-20-23-47(24-21-43)56-33-36-26-37(34-56)28-38(27-36)35-56)32-52(58-55)46-30-48(42-14-8-3-9-15-42)54-50(31-46)49-29-45(22-25-53(49)59-54)40-12-6-2-7-13-40/h1-25,29-32,36-38H,26-28,33-35H2
InChIKeyQLGJFBMQCWEZBN-UHFFFAOYSA-N
MW760.98 g/mol
LogP14.85
Rot. Bonds7

About 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine

4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine (PubChem CID 169054724) has the molecular formula C56H44N2O and a molecular weight of 760.98 g/mol. Its IUPAC name is 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
PubChem CID169054724
Molecular FormulaC56H44N2O
Molecular Weight760.98 g/mol
Exact Mass760.35
IUPAC Name4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc(-c4cc(-c5ccccc5)c5oc6ccc(-c7ccccc7)cc6c5c4)n3)cc2)cc1
InChIInChI=1S/C56H44N2O/c1-4-10-39(11-5-1)41-16-18-44(19-17-41)55-57-51(43-20-23-47(24-21-43)56-33-36-26-37(34-56)28-38(27-36)35-56)32-52(58-55)46-30-48(42-14-8-3-9-15-42)54-50(31-46)49-29-45(22-25-53(49)59-54)40-12-6-2-7-13-40/h1-25,29-32,36-38H,26-28,33-35H2
InChIKeyQLGJFBMQCWEZBN-UHFFFAOYSA-N
XLogP14.85
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.98
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808257
2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine
CID 169054639
2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 169054715
8-[4-[4,6-bis[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-carbonitrile
CID 168808020
2,4-diphenyl-6-[4-(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 164834906
4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine
CID 168808033
2,4-diphenyl-6-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzofuran-4-yl]phenyl]pyrimidine
CID 153289566
2,4-bis[4-(1-adamantyl)phenyl]-6-[7-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 169055138
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
4,6-diphenyl-2-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyrimidine
CID 166952923
2-[4-(1-adamantyl)phenyl]-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798019
4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine
CID 169054834

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine (CID 169054724) is 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc(-c4cc(-c5ccccc5)c5oc6ccc(-c7ccccc7)cc6c5c4)n3)cc2)cc1.
What is the InChIKey of 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine?
The InChIKey is QLGJFBMQCWEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2O/c1-4-10-39(11-5-1)41-16-18-44(19-17-41)55-57-51(43-20-23-47(24-21-43)56-33-36-26-37(34-56)28-38(27-36)35-56)32-52(58-55)46-30-48(42-14-8-3-9-15-42)54-50(31-46)49-29-45(22-25-53(49)59-54)40-12-6-2-7-13-40/h1-25,29-32,36-38H,26-28,33-35H2.
What are the key properties of 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine?
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine has a molecular weight of 760.98 g/mol, XLogP of 14.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 169054724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).