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

C43H35N3O — CID 176871981

IUPAC4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H35N3O/c1-3-9-30(10-4-1)38-22-39(46-42(45-38)31-11-5-2-6-12-31)35-16-15-34(32-13-7-8-14-33(32)35)36-17-18-37(40-41(36)47-26-44-40)43-23-27-19-28(24-43)21-29(20-27)25-43/h1-18,22,26-29H,19-21,23-25H2
InChIKeyFCCQQMVXZXGLAC-UHFFFAOYSA-N
MW609.77 g/mol
LogP10.91
Rot. Bonds5

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

4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 176871981) has the molecular formula C43H35N3O and a molecular weight of 609.77 g/mol. Its IUPAC name is 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
PubChem CID176871981
Molecular FormulaC43H35N3O
Molecular Weight609.77 g/mol
Exact Mass609.28
IUPAC Name4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H35N3O/c1-3-9-30(10-4-1)38-22-39(46-42(45-38)31-11-5-2-6-12-31)35-16-15-34(32-13-7-8-14-33(32)35)36-17-18-37(40-41(36)47-26-44-40)43-23-27-19-28(24-43)21-29(20-27)25-43/h1-18,22,26-29H,19-21,23-25H2
InChIKeyFCCQQMVXZXGLAC-UHFFFAOYSA-N
XLogP10.91
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
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-[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
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
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
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-[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-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871925

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole?
The IUPAC name of 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole (CID 176871981) is 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole?
The canonical SMILES for 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c4ccccc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole?
The InChIKey is FCCQQMVXZXGLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N3O/c1-3-9-30(10-4-1)38-22-39(46-42(45-38)31-11-5-2-6-12-31)35-16-15-34(32-13-7-8-14-33(32)35)36-17-18-37(40-41(36)47-26-44-40)43-23-27-19-28(24-43)21-29(20-27)25-43/h1-18,22,26-29H,19-21,23-25H2.
What are the key properties of 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole?
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 609.77 g/mol, XLogP of 10.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 176871981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).