2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole

C71H58F18N4O4 — CID 130210465

IUPAC2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(C(C)(C)CCC(C)(C)c7cccc(-c8nc9cc(C(c%10ccc%11oc(C(C)(C)C)nc%11c%10)(C(F)(F)F)C(F)(F)F)ccc9o8)c7)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C71H58F18N4O4/c1-59(2,3)39-18-20-41(21-19-39)63(66(72,73)74,67(75,76)77)40-16-14-37(15-17-40)55-90-47-33-43(22-26-51(47)94-55)65(70(84,85)86,71(87,88)89)46-25-29-54-50(36-46)93-58(97-54)62(9,10)31-30-61(7,8)42-13-11-12-38(32-42)56-91-48-34-44(23-27-52(48)95-56)64(68(78,79)80,69(81,82)83)45-24-28-53-49(35-45)92-57(96-53)60(4,5)6/h11-29,32-36H,30-31H2,1-10H3
InChIKeyAUENUWXZDYIAEW-UHFFFAOYSA-N
MW1373.23 g/mol
LogP22.45
Rot. Bonds13

About 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole

2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole (PubChem CID 130210465) has the molecular formula C71H58F18N4O4 and a molecular weight of 1373.23 g/mol. Its IUPAC name is 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
PubChem CID130210465
Molecular FormulaC71H58F18N4O4
Molecular Weight1373.23 g/mol
Exact Mass1372.42
IUPAC Name2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(C(C)(C)CCC(C)(C)c7cccc(-c8nc9cc(C(c%10ccc%11oc(C(C)(C)C)nc%11c%10)(C(F)(F)F)C(F)(F)F)ccc9o8)c7)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C71H58F18N4O4/c1-59(2,3)39-18-20-41(21-19-39)63(66(72,73)74,67(75,76)77)40-16-14-37(15-17-40)55-90-47-33-43(22-26-51(47)94-55)65(70(84,85)86,71(87,88)89)46-25-29-54-50(36-46)93-58(97-54)62(9,10)31-30-61(7,8)42-13-11-12-38(32-42)56-91-48-34-44(23-27-52(48)95-56)64(68(78,79)80,69(81,82)83)45-24-28-53-49(35-45)92-57(96-53)60(4,5)6/h11-29,32-36H,30-31H2,1-10H3
InChIKeyAUENUWXZDYIAEW-UHFFFAOYSA-N
XLogP22.45
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.23
LogP ≤ 522.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole (CID 130210465) is 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole is CC(C)(C)c1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc(C(C)(C)CCC(C)(C)c7cccc(-c8nc9cc(C(c%10ccc%11oc(C(C)(C)C)nc%11c%10)(C(F)(F)F)C(F)(F)F)ccc9o8)c7)nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?
The InChIKey is AUENUWXZDYIAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H58F18N4O4/c1-59(2,3)39-18-20-41(21-19-39)63(66(72,73)74,67(75,76)77)40-16-14-37(15-17-40)55-90-47-33-43(22-26-51(47)94-55)65(70(84,85)86,71(87,88)89)46-25-29-54-50(36-46)93-58(97-54)62(9,10)31-30-61(7,8)42-13-11-12-38(32-42)56-91-48-34-44(23-27-52(48)95-56)64(68(78,79)80,69(81,82)83)45-24-28-53-49(35-45)92-57(96-53)60(4,5)6/h11-29,32-36H,30-31H2,1-10H3.
What are the key properties of 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?
2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole has a molecular weight of 1373.23 g/mol, XLogP of 22.45, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,5-dimethylhexan-2-yl]-5-[2-[2-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 130210465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).