(E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol

C42H37F24NO4 — CID 90277611

About (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol

(E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol (PubChem CID 90277611) has the molecular formula C42H37F24NO4 and a molecular weight of 1075.71 g/mol. Its IUPAC name is (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol.

Molecular Properties

• Compound Name: (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
• PubChem CID: 90277611
• Molecular Formula: C42H37F24NO4
• Molecular Weight: 1075.71 g/mol
• Exact Mass: 1075.23
• IUPAC Name: (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
• SMILES: Cc1cc(C(C)(C)c2cc(C)c(C(C)(C)c3cc(C)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c3)c(C(O)(C(F)(F)F)C(F)(F)F)c2)ccc1/C(=C/C(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C42H37F24NO4/c1-17-10-21(8-9-24(17)20(15-31(68,35(43,44)45)36(46,47)48)16-32(69,37(49,50)51)38(52,53)54)29(4,5)22-11-18(2)27(25(13-22)33(70,39(55,56)57)40(58,59)60)30(6,7)23-12-19(3)28(67)26(14-23)34(71,41(61,62)63)42(64,65)66/h8-15,68-71H,16,67H2,1-7H3/b20-15+
• InChIKey: AGCXQIWNMPYGNI-HMMYKYKNSA-N
• XLogP: 12.96
• TPSA: 106.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.71
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?

The IUPAC name of (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol (CID 90277611) is (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol.

What is the SMILES notation for (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?

The canonical SMILES for (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol is Cc1cc(C(C)(C)c2cc(C)c(C(C)(C)c3cc(C)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c3)c(C(O)(C(F)(F)F)C(F)(F)F)c2)ccc1/C(=C/C(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?

The InChIKey is AGCXQIWNMPYGNI-HMMYKYKNSA-N. The full InChI is InChI=1S/C42H37F24NO4/c1-17-10-21(8-9-24(17)20(15-31(68,35(43,44)45)36(46,47)48)16-32(69,37(49,50)51)38(52,53)54)29(4,5)22-11-18(2)27(25(13-22)33(70,39(55,56)57)40(58,59)60)30(6,7)23-12-19(3)28(67)26(14-23)34(71,41(61,62)63)42(64,65)66/h8-15,68-71H,16,67H2,1-7H3/b20-15+.

What are the key properties of (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?

(E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol has a molecular weight of 1075.71 g/mol, XLogP of 12.96, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[2-[4-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-yl]-2-methylphenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol is sourced from PubChem (CID 90277611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).