4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole

C42H34N4O — CID 176872031

IUPAC4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c4ccccc34)n2)cc1
InChIInChI=1S/C42H34N4O/c1-3-9-29(10-4-1)39-44-40(30-11-5-2-6-12-30)46-41(45-39)35-16-15-33(31-13-7-8-14-32(31)35)34-17-18-36(37-38(34)47-25-43-37)42-22-26-19-27(23-42)21-28(20-26)24-42/h1-18,25-28H,19-24H2
InChIKeyQPGAANZFEJJUQY-UHFFFAOYSA-N
MW610.76 g/mol
LogP10.30
Rot. Bonds5

About 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole

4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 176872031) has the molecular formula C42H34N4O and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole
PubChem CID176872031
Molecular FormulaC42H34N4O
Molecular Weight610.76 g/mol
Exact Mass610.27
IUPAC Name4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c4ccccc34)n2)cc1
InChIInChI=1S/C42H34N4O/c1-3-9-29(10-4-1)39-44-40(30-11-5-2-6-12-30)46-41(45-39)35-16-15-33(31-13-7-8-14-32(31)35)34-17-18-36(37-38(34)47-25-43-37)42-22-26-19-27(23-42)21-28(20-26)24-42/h1-18,25-28H,19-24H2
InChIKeyQPGAANZFEJJUQY-UHFFFAOYSA-N
XLogP10.30
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176871981
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871993
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 169054715
2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine
CID 168808393
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
4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871859
7-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871852
2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
CID 168808115
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole?
The IUPAC name of 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole (CID 176872031) is 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c4ccccc34)n2)cc1.
What is the InChIKey of 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole?
The InChIKey is QPGAANZFEJJUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O/c1-3-9-29(10-4-1)39-44-40(30-11-5-2-6-12-30)46-41(45-39)35-16-15-33(31-13-7-8-14-32(31)35)34-17-18-36(37-38(34)47-25-43-37)42-22-26-19-27(23-42)21-28(20-26)24-42/h1-18,25-28H,19-24H2.
What are the key properties of 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole?
4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 610.76 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 176872031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).