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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline

C73H63F18N5O4 — CID 130208613

IUPAC3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1cc(-c2nc3cc(C(c4ccc5oc(C(C)(C)C)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc(C(C)(C)CCC(C)(C)c2nc3cc(C(c4ccc5oc(-c6ccc(C(c7ccc(C(C)(C)C)cc7)(C(F)(F)F)C(F)(F)F)cc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C73H63F18N5O4/c1-61(2,3)40-17-19-42(20-18-40)65(68(74,75)76,69(77,78)79)41-15-13-38(14-16-41)57-92-49-34-43(21-25-53(49)97-57)67(72(86,87)88,73(89,90)91)46-24-28-56-52(37-46)95-60(100-56)64(9,10)30-29-63(7,8)47-31-39(32-48(33-47)96(11)12)58-93-50-35-44(22-26-54(50)98-58)66(70(80,81)82,71(83,84)85)45-23-27-55-51(36-45)94-59(99-55)62(4,5)6/h13-28,31-37H,29-30H2,1-12H3
InChIKeyUGVHBUKNYIPWGB-UHFFFAOYSA-N
MW1416.30 g/mol
LogP22.51
Rot. Bonds14

About 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline

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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline (PubChem CID 130208613) has the molecular formula C73H63F18N5O4 and a molecular weight of 1416.30 g/mol. Its IUPAC name is 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline
PubChem CID130208613
Molecular FormulaC73H63F18N5O4
Molecular Weight1416.30 g/mol
Exact Mass1415.46
IUPAC Name3-[5-[2-(2-tert-butyl-1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazol-2-yl]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1cc(-c2nc3cc(C(c4ccc5oc(C(C)(C)C)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc(C(C)(C)CCC(C)(C)c2nc3cc(C(c4ccc5oc(-c6ccc(C(c7ccc(C(C)(C)C)cc7)(C(F)(F)F)C(F)(F)F)cc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C73H63F18N5O4/c1-61(2,3)40-17-19-42(20-18-40)65(68(74,75)76,69(77,78)79)41-15-13-38(14-16-41)57-92-49-34-43(21-25-53(49)97-57)67(72(86,87)88,73(89,90)91)46-24-28-56-52(37-46)95-60(100-56)64(9,10)30-29-63(7,8)47-31-39(32-48(33-47)96(11)12)58-93-50-35-44(22-26-54(50)98-58)66(70(80,81)82,71(83,84)85)45-23-27-55-51(36-45)94-59(99-55)62(4,5)6/h13-28,31-37H,29-30H2,1-12H3
InChIKeyUGVHBUKNYIPWGB-UHFFFAOYSA-N
XLogP22.51
TPSA107.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001416.30
LogP ≤ 522.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline?
The IUPAC name of 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline (CID 130208613) is 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline is CN(C)c1cc(-c2nc3cc(C(c4ccc5oc(C(C)(C)C)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc(C(C)(C)CCC(C)(C)c2nc3cc(C(c4ccc5oc(-c6ccc(C(c7ccc(C(C)(C)C)cc7)(C(F)(F)F)C(F)(F)F)cc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)c1.
What is the InChIKey of 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline?
The InChIKey is UGVHBUKNYIPWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H63F18N5O4/c1-61(2,3)40-17-19-42(20-18-40)65(68(74,75)76,69(77,78)79)41-15-13-38(14-16-41)57-92-49-34-43(21-25-53(49)97-57)67(72(86,87)88,73(89,90)91)46-24-28-56-52(37-46)95-60(100-56)64(9,10)30-29-63(7,8)47-31-39(32-48(33-47)96(11)12)58-93-50-35-44(22-26-54(50)98-58)66(70(80,81)82,71(83,84)85)45-23-27-55-51(36-45)94-59(99-55)62(4,5)6/h13-28,31-37H,29-30H2,1-12H3.
What are the key properties of 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline?
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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline has a molecular weight of 1416.30 g/mol, XLogP of 22.51, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5-[5-[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-benzoxazol-2-yl]-2,5-dimethylhexan-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 130208613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).