7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole

C47H43NO2 — CID 171468377

IUPAC7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole
SMILESCC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1-c1cccc2nc(-c3cccc4c3oc3cc(-c5ccccc5)ccc34)oc12
InChIInChI=1S/C47H43NO2/c1-28(2)39-25-33(31-19-22-34(23-20-31)47(5,6)7)26-40(29(3)4)43(39)37-16-12-18-41-45(37)50-46(48-41)38-17-11-15-36-35-24-21-32(27-42(35)49-44(36)38)30-13-9-8-10-14-30/h8-29H,1-7H3
InChIKeyHKBGSBADERRURO-UHFFFAOYSA-N
MW653.87 g/mol
LogP13.94
Rot. Bonds6

About 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole

7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole (PubChem CID 171468377) has the molecular formula C47H43NO2 and a molecular weight of 653.87 g/mol. Its IUPAC name is 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole
PubChem CID171468377
Molecular FormulaC47H43NO2
Molecular Weight653.87 g/mol
Exact Mass653.33
IUPAC Name7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole
SMILESCC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1-c1cccc2nc(-c3cccc4c3oc3cc(-c5ccccc5)ccc34)oc12
InChIInChI=1S/C47H43NO2/c1-28(2)39-25-33(31-19-22-34(23-20-31)47(5,6)7)26-40(29(3)4)43(39)37-16-12-18-41-45(37)50-46(48-41)38-17-11-15-36-35-24-21-32(27-42(35)49-44(36)38)30-13-9-8-10-14-30/h8-29H,1-7H3
InChIKeyHKBGSBADERRURO-UHFFFAOYSA-N
XLogP13.94
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane
CID 171468525
3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]imidazo[4,5-b]quinoline
CID 164826222
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 171468468
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
6-tert-butyl-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624322
6-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]imidazo[4,5-b]pyridine
CID 164825526
3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
CID 171461592
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole
CID 169301365
2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 137496589
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 176865596

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole?
The IUPAC name of 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole (CID 171468377) is 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole?
The canonical SMILES for 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole is CC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1-c1cccc2nc(-c3cccc4c3oc3cc(-c5ccccc5)ccc34)oc12.
What is the InChIKey of 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole?
The InChIKey is HKBGSBADERRURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43NO2/c1-28(2)39-25-33(31-19-22-34(23-20-31)47(5,6)7)26-40(29(3)4)43(39)37-16-12-18-41-45(37)50-46(48-41)38-17-11-15-36-35-24-21-32(27-42(35)49-44(36)38)30-13-9-8-10-14-30/h8-29H,1-7H3.
What are the key properties of 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole?
7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole has a molecular weight of 653.87 g/mol, XLogP of 13.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 171468377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).