4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole

C56H28F18N4O2 — CID 88590517

IUPAC4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole
SMILESCc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2oc(-c3ccc(-c4ccc(-c5ccc(-c6ccccn6)nc5-c5ccc(-c6ccc(-c7nc8c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C)c8o7)cc6)cc5)cc4)cc3)nc12
InChIInChI=1S/C56H28F18N4O2/c1-25-38(51(57,58)59)41(54(66,67)68)43(56(72,73)74)48-44(25)77-49(80-48)33-18-10-29(11-19-33)27-6-14-31(15-7-27)35-22-23-37(36-5-3-4-24-75-36)76-45(35)32-16-8-28(9-17-32)30-12-20-34(21-13-30)50-78-46-42(55(69,70)71)40(53(63,64)65)39(52(60,61)62)26(2)47(46)79-50/h3-24H,1-2H3
InChIKeySTGDZEMCFISTDF-UHFFFAOYSA-N
MW1130.83 g/mol
LogP19.16
Rot. Bonds7

About 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole

4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole (PubChem CID 88590517) has the molecular formula C56H28F18N4O2 and a molecular weight of 1130.83 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole
PubChem CID88590517
Molecular FormulaC56H28F18N4O2
Molecular Weight1130.83 g/mol
Exact Mass1130.19
IUPAC Name4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole
SMILESCc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2oc(-c3ccc(-c4ccc(-c5ccc(-c6ccccn6)nc5-c5ccc(-c6ccc(-c7nc8c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C)c8o7)cc6)cc5)cc4)cc3)nc12
InChIInChI=1S/C56H28F18N4O2/c1-25-38(51(57,58)59)41(54(66,67)68)43(56(72,73)74)48-44(25)77-49(80-48)33-18-10-29(11-19-33)27-6-14-31(15-7-27)35-22-23-37(36-5-3-4-24-75-36)76-45(35)32-16-8-28(9-17-32)30-12-20-34(21-13-30)50-78-46-42(55(69,70)71)40(53(63,64)65)39(52(60,61)62)26(2)47(46)79-50/h3-24H,1-2H3
InChIKeySTGDZEMCFISTDF-UHFFFAOYSA-N
XLogP19.16
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.83
LogP ≤ 519.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole (CID 88590517) is 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole is Cc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2oc(-c3ccc(-c4ccc(-c5ccc(-c6ccccn6)nc5-c5ccc(-c6ccc(-c7nc8c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C)c8o7)cc6)cc5)cc4)cc3)nc12.
What is the InChIKey of 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is STGDZEMCFISTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F18N4O2/c1-25-38(51(57,58)59)41(54(66,67)68)43(56(72,73)74)48-44(25)77-49(80-48)33-18-10-29(11-19-33)27-6-14-31(15-7-27)35-22-23-37(36-5-3-4-24-75-36)76-45(35)32-16-8-28(9-17-32)30-12-20-34(21-13-30)50-78-46-42(55(69,70)71)40(53(63,64)65)39(52(60,61)62)26(2)47(46)79-50/h3-24H,1-2H3.
What are the key properties of 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole?
4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 1130.83 g/mol, XLogP of 19.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-[2-[4-[4-[7-methyl-4,5,6-tris(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-yl-3-pyridinyl]phenyl]phenyl]-5,6,7-tris(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 88590517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).