[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate

C95H80F24N24O18 — CID 162503508

IUPAC[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate
SMILESCC(C)c1c(F)c(N=[N+]=[N-])c(F)c(F)c1C(=O)OCC(COCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C
InChIInChI=1S/C95H80F24N24O18/c1-29(2)37-45(53(96)69(112)77(61(37)104)128-136-120)85(144)154-21-93(22-155-86(145)46-38(30(3)4)62(105)78(129-137-121)70(113)54(46)97,17-152-19-94(23-156-87(146)47-39(31(5)6)63(106)79(130-138-122)71(114)55(47)98,24-157-88(147)48-40(32(7)8)64(107)80(131-139-123)72(115)56(48)99)25-158-89(148)49-41(33(9)10)65(108)81(132-140-124)73(116)57(49)100)18-153-20-95(26-159-90(149)50-42(34(11)12)66(109)82(133-141-125)74(117)58(50)101,27-160-91(150)51-43(35(13)14)67(110)83(134-142-126)75(118)59(51)102)28-161-92(151)52-44(36(15)16)68(111)84(135-143-127)76(119)60(52)103/h29-36H,17-28H2,1-16H3
InChIKeyXVRSNNKLXVVLMA-UHFFFAOYSA-N
MW2301.79 g/mol
LogP30.69
Rot. Bonds48

About [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate

[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate (PubChem CID 162503508) has the molecular formula C95H80F24N24O18 and a molecular weight of 2301.79 g/mol. Its IUPAC name is [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate.

Molecular Properties

Compound Name[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate
PubChem CID162503508
Molecular FormulaC95H80F24N24O18
Molecular Weight2301.79 g/mol
Exact Mass2300.57
IUPAC Name[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate
SMILESCC(C)c1c(F)c(N=[N+]=[N-])c(F)c(F)c1C(=O)OCC(COCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C
InChIInChI=1S/C95H80F24N24O18/c1-29(2)37-45(53(96)69(112)77(61(37)104)128-136-120)85(144)154-21-93(22-155-86(145)46-38(30(3)4)62(105)78(129-137-121)70(113)54(46)97,17-152-19-94(23-156-87(146)47-39(31(5)6)63(106)79(130-138-122)71(114)55(47)98,24-157-88(147)48-40(32(7)8)64(107)80(131-139-123)72(115)56(48)99)25-158-89(148)49-41(33(9)10)65(108)81(132-140-124)73(116)57(49)100)18-153-20-95(26-159-90(149)50-42(34(11)12)66(109)82(133-141-125)74(117)58(50)101,27-160-91(150)51-43(35(13)14)67(110)83(134-142-126)75(118)59(51)102)28-161-92(151)52-44(36(15)16)68(111)84(135-143-127)76(119)60(52)103/h29-36H,17-28H2,1-16H3
InChIKeyXVRSNNKLXVVLMA-UHFFFAOYSA-N
XLogP30.69
TPSA618.94 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002301.79
LogP ≤ 530.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate?
The IUPAC name of [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate (CID 162503508) is [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate.
What is the SMILES notation for [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate?
The canonical SMILES for [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate is CC(C)c1c(F)c(N=[N+]=[N-])c(F)c(F)c1C(=O)OCC(COCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1C(C)C.
What is the InChIKey of [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate?
The InChIKey is XVRSNNKLXVVLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H80F24N24O18/c1-29(2)37-45(53(96)69(112)77(61(37)104)128-136-120)85(144)154-21-93(22-155-86(145)46-38(30(3)4)62(105)78(129-137-121)70(113)54(46)97,17-152-19-94(23-156-87(146)47-39(31(5)6)63(106)79(130-138-122)71(114)55(47)98,24-157-88(147)48-40(32(7)8)64(107)80(131-139-123)72(115)56(48)99)25-158-89(148)49-41(33(9)10)65(108)81(132-140-124)73(116)57(49)100)18-153-20-95(26-159-90(149)50-42(34(11)12)66(109)82(133-141-125)74(117)58(50)101,27-160-91(150)51-43(35(13)14)67(110)83(134-142-126)75(118)59(51)102)28-161-92(151)52-44(36(15)16)68(111)84(135-143-127)76(119)60(52)103/h29-36H,17-28H2,1-16H3.
What are the key properties of [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate?
[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate has a molecular weight of 2301.79 g/mol, XLogP of 30.69, 48 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[[3-(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxy-2,2-bis[(4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoyl)oxymethyl]propoxy]methyl]propyl] 4-azido-2,3,5-trifluoro-6-propan-2-ylbenzoate is sourced from PubChem (CID 162503508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).