7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole

C32H32N2O — CID 158986738

IUPAC7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCc1cnc(-c2cccc3nc(CC(C)(C)C)oc23)cc1-c1c(C)cc(-c2ccccc2)cc1C
InChIInChI=1S/C32H32N2O/c1-20-15-24(23-11-8-7-9-12-23)16-21(2)30(20)26-17-28(33-19-22(26)3)25-13-10-14-27-31(25)35-29(34-27)18-32(4,5)6/h7-17,19H,18H2,1-6H3
InChIKeyBQZAWCZLWJTGHA-UHFFFAOYSA-N
MW460.62 g/mol
LogP8.74
Rot. Bonds4

About 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole

7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole (PubChem CID 158986738) has the molecular formula C32H32N2O and a molecular weight of 460.62 g/mol. Its IUPAC name is 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole
PubChem CID158986738
Molecular FormulaC32H32N2O
Molecular Weight460.62 g/mol
Exact Mass460.25
IUPAC Name7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCc1cnc(-c2cccc3nc(CC(C)(C)C)oc23)cc1-c1c(C)cc(-c2ccccc2)cc1C
InChIInChI=1S/C32H32N2O/c1-20-15-24(23-11-8-7-9-12-23)16-21(2)30(20)26-17-28(33-19-22(26)3)25-13-10-14-27-31(25)35-29(34-27)18-32(4,5)6/h7-17,19H,18H2,1-6H3
InChIKeyBQZAWCZLWJTGHA-UHFFFAOYSA-N
XLogP8.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine
CID 166496399
8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 168827554
4,5-bis(2,2-dimethylpropyl)-2-(6-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridine
CID 158736294
2-methyl-8-[5-methyl-4-(2-methyl-4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779482
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
2-(2,6-dimethyl-4-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 168827656
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-2,4-dimethyl-[1]benzofuro[2,3-f]isoquinoline
CID 172522663
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-[1]benzofuro[2,3-f]isoquinoline
CID 172522659
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
5-tert-butyl-4-fluoro-2-[7-fluoro-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyridine
CID 170152904
2-([1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)pyridine
CID 168829660
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole?
The IUPAC name of 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole (CID 158986738) is 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole?
The canonical SMILES for 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole is Cc1cnc(-c2cccc3nc(CC(C)(C)C)oc23)cc1-c1c(C)cc(-c2ccccc2)cc1C.
What is the InChIKey of 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole?
The InChIKey is BQZAWCZLWJTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O/c1-20-15-24(23-11-8-7-9-12-23)16-21(2)30(20)26-17-28(33-19-22(26)3)25-13-10-14-27-31(25)35-29(34-27)18-32(4,5)6/h7-17,19H,18H2,1-6H3.
What are the key properties of 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole?
7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole has a molecular weight of 460.62 g/mol, XLogP of 8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,6-dimethyl-4-phenylphenyl)-5-methyl-2-pyridinyl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 158986738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).