2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole

C70H68F12N4O5 — CID 88877633

IUPAC2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
SMILESCCC(C)(C)c1nc2cc(C(c3ccc4oc(-c5ccc(Oc6ccc(C(C)(CC)C(C)(CC)c7nc8cc(C(c9ccc%10oc(C%11CCC(C(C)(C)CC)CC%11)nc%10c9)(C(F)(F)F)C(F)(F)F)ccc8o7)cc6)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
InChIInChI=1S/C70H68F12N4O5/c1-11-61(5,6)41-19-15-39(16-20-41)57-83-49-35-44(23-31-53(49)88-57)66(69(77,78)79,70(80,81)82)46-26-34-56-52(38-46)86-60(91-56)64(10,14-4)63(9,13-3)42-21-29-48(30-22-42)87-47-27-17-40(18-28-47)58-84-50-36-43(24-32-54(50)89-58)65(67(71,72)73,68(74,75)76)45-25-33-55-51(37-45)85-59(90-55)62(7,8)12-2/h17-18,21-39,41H,11-16,19-20H2,1-10H3
InChIKeySMMPHBCLDDWJGY-UHFFFAOYSA-N
MW1273.31 g/mol
LogP21.97
Rot. Bonds17

About 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole

2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole (PubChem CID 88877633) has the molecular formula C70H68F12N4O5 and a molecular weight of 1273.31 g/mol. Its IUPAC name is 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
PubChem CID88877633
Molecular FormulaC70H68F12N4O5
Molecular Weight1273.31 g/mol
Exact Mass1272.50
IUPAC Name2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole
SMILESCCC(C)(C)c1nc2cc(C(c3ccc4oc(-c5ccc(Oc6ccc(C(C)(CC)C(C)(CC)c7nc8cc(C(c9ccc%10oc(C%11CCC(C(C)(C)CC)CC%11)nc%10c9)(C(F)(F)F)C(F)(F)F)ccc8o7)cc6)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1
InChIInChI=1S/C70H68F12N4O5/c1-11-61(5,6)41-19-15-39(16-20-41)57-83-49-35-44(23-31-53(49)88-57)66(69(77,78)79,70(80,81)82)46-26-34-56-52(38-46)86-60(91-56)64(10,14-4)63(9,13-3)42-21-29-48(30-22-42)87-47-27-17-40(18-28-47)58-84-50-36-43(24-32-54(50)89-58)65(67(71,72)73,68(74,75)76)45-25-33-55-51(37-45)85-59(90-55)62(7,8)12-2/h17-18,21-39,41H,11-16,19-20H2,1-10H3
InChIKeySMMPHBCLDDWJGY-UHFFFAOYSA-N
XLogP21.97
TPSA113.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.31
LogP ≤ 521.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole (CID 88877633) is 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole is CCC(C)(C)c1nc2cc(C(c3ccc4oc(-c5ccc(Oc6ccc(C(C)(CC)C(C)(CC)c7nc8cc(C(c9ccc%10oc(C%11CCC(C(C)(C)CC)CC%11)nc%10c9)(C(F)(F)F)C(F)(F)F)ccc8o7)cc6)cc5)nc4c3)(C(F)(F)F)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?
The InChIKey is SMMPHBCLDDWJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H68F12N4O5/c1-11-61(5,6)41-19-15-39(16-20-41)57-83-49-35-44(23-31-53(49)88-57)66(69(77,78)79,70(80,81)82)46-26-34-56-52(38-46)86-60(91-56)64(10,14-4)63(9,13-3)42-21-29-48(30-22-42)87-47-27-17-40(18-28-47)58-84-50-36-43(24-32-54(50)89-58)65(67(71,72)73,68(74,75)76)45-25-33-55-51(37-45)85-59(90-55)62(7,8)12-2/h17-18,21-39,41H,11-16,19-20H2,1-10H3.
What are the key properties of 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole?
2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole has a molecular weight of 1273.31 g/mol, XLogP of 21.97, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylbutan-2-yl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenoxy]phenyl]-3,4-dimethylhexan-3-yl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(2-methylbutan-2-yl)cyclohexyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 88877633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).