4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole

C42H28N4O — CID 176872024

IUPAC4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc(C67C8C9C%10C8C6C%10C97)c5)c5ncoc45)c3)n2)cc1
InChIInChI=1S/C42H28N4O/c1-3-9-22(10-4-1)39-44-40(23-11-5-2-6-12-23)46-41(45-39)26-15-7-13-24(19-26)29-18-17-28(37-38(29)47-21-43-37)25-14-8-16-27(20-25)42-34-31-30-32(34)36(42)33(30)35(31)42/h1-21,30-36H
InChIKeyAIANQZWWYLSQDT-UHFFFAOYSA-N
MW604.71 g/mol
LogP8.97
Rot. Bonds6

About 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole

4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 176872024) has the molecular formula C42H28N4O and a molecular weight of 604.71 g/mol. Its IUPAC name is 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
PubChem CID176872024
Molecular FormulaC42H28N4O
Molecular Weight604.71 g/mol
Exact Mass604.23
IUPAC Name4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc(C67C8C9C%10C8C6C%10C97)c5)c5ncoc45)c3)n2)cc1
InChIInChI=1S/C42H28N4O/c1-3-9-22(10-4-1)39-44-40(23-11-5-2-6-12-23)46-41(45-39)26-15-7-13-24(19-26)29-18-17-28(37-38(29)47-21-43-37)25-14-8-16-27(20-25)42-34-31-30-32(34)36(42)33(30)35(31)42/h1-21,30-36H
InChIKeyAIANQZWWYLSQDT-UHFFFAOYSA-N
XLogP8.97
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871993
7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871925
4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176872031
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871859
2-phenyl-4,6-bis[3-(6-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazine
CID 139549183
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
2-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157455231
2,4-diphenyl-6-[3-[3-[3-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 157466607
2-phenyl-4-(3-phenylphenyl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 122606669
2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 121311668

Frequently Asked Questions

What is the IUPAC name of 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole (CID 176872024) is 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc(C67C8C9C%10C8C6C%10C97)c5)c5ncoc45)c3)n2)cc1.
What is the InChIKey of 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is AIANQZWWYLSQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4O/c1-3-9-22(10-4-1)39-44-40(23-11-5-2-6-12-23)46-41(45-39)26-15-7-13-24(19-26)29-18-17-28(37-38(29)47-21-43-37)25-14-8-16-27(20-25)42-34-31-30-32(34)36(42)33(30)35(31)42/h1-21,30-36H.
What are the key properties of 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 604.71 g/mol, XLogP of 8.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176872024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).