4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole

C58H55N3O — CID 176871859

IUPAC4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)c4ncoc34)cc21
InChIInChI=1S/C58H55N3O/c1-56(2)49-6-4-3-5-46(49)47-16-11-42(25-50(47)56)45-17-18-48(53-54(45)62-33-59-53)52-26-51(40-7-12-43(13-8-40)57-27-34-19-35(28-57)21-36(20-34)29-57)60-55(61-52)41-9-14-44(15-10-41)58-30-37-22-38(31-58)24-39(23-37)32-58/h3-18,25-26,33-39H,19-24,27-32H2,1-2H3
InChIKeyVYJJGQVBPQUZMP-UHFFFAOYSA-N
MW810.10 g/mol
LogP14.53
Rot. Bonds6

About 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole

4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole (PubChem CID 176871859) has the molecular formula C58H55N3O and a molecular weight of 810.10 g/mol. Its IUPAC name is 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
PubChem CID176871859
Molecular FormulaC58H55N3O
Molecular Weight810.10 g/mol
Exact Mass809.43
IUPAC Name4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)c4ncoc34)cc21
InChIInChI=1S/C58H55N3O/c1-56(2)49-6-4-3-5-46(49)47-16-11-42(25-50(47)56)45-17-18-48(53-54(45)62-33-59-53)52-26-51(40-7-12-43(13-8-40)57-27-34-19-35(28-57)21-36(20-34)29-57)60-55(61-52)41-9-14-44(15-10-41)58-30-37-22-38(31-58)24-39(23-37)32-58/h3-18,25-26,33-39H,19-24,27-32H2,1-2H3
InChIKeyVYJJGQVBPQUZMP-UHFFFAOYSA-N
XLogP14.53
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.10
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871852
7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871919
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871993
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176871981
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
CID 176871913
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
2-(1-adamantyl)-9,9-dimethylfluorene
CID 59217277
4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 176871966
7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
CID 176871975

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
The IUPAC name of 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole (CID 176871859) is 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
The canonical SMILES for 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)nc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)n4)c4ncoc34)cc21.
What is the InChIKey of 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
The InChIKey is VYJJGQVBPQUZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N3O/c1-56(2)49-6-4-3-5-46(49)47-16-11-42(25-50(47)56)45-17-18-48(53-54(45)62-33-59-53)52-26-51(40-7-12-43(13-8-40)57-27-34-19-35(28-57)21-36(20-34)29-57)60-55(61-52)41-9-14-44(15-10-41)58-30-37-22-38(31-58)24-39(23-37)32-58/h3-18,25-26,33-39H,19-24,27-32H2,1-2H3.
What are the key properties of 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole?
4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole has a molecular weight of 810.10 g/mol, XLogP of 14.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 176871859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).