[9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate

C85H55F9N4O9 — CID 173495723

IUPAC[9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate
SMILESC[C@]1(C(=O)OCc2ccc3c(c2)c2ccccc2n3-c2ccc(N(c3ccc(-n4c5ccccc5c5cc(COC(=O)c6ccc(OC(F)=C(F)F)cc6)ccc54)cc3)c3ccc(-n4c5ccccc5c5cc(COC(=O)c6ccc(OC(F)=C(F)F)cc6)ccc54)cc3)cc2)C=CC(OC(F)=C(F)F)=CC1
InChIInChI=1S/C85H55F9N4O9/c1-85(42-40-63(41-43-85)107-81(94)78(90)91)84(101)104-49-52-16-39-75-69(46-52)66-10-4-7-13-72(66)98(75)60-31-25-57(26-32-60)95(55-21-27-58(28-22-55)96-70-11-5-2-8-64(70)67-44-50(14-37-73(67)96)47-102-82(99)53-17-33-61(34-18-53)105-79(92)76(86)87)56-23-29-59(30-24-56)97-71-12-6-3-9-65(71)68-45-51(15-38-74(68)97)48-103-83(100)54-19-35-62(36-20-54)106-80(93)77(88)89/h2-42,44-46H,43,47-49H2,1H3/t85-/m0/s1
InChIKeyIWKIYGUICPIVEX-FEJZBLPBSA-N
MW1447.38 g/mol
LogP22.93
Rot. Bonds21

About [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate

[9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate (PubChem CID 173495723) has the molecular formula C85H55F9N4O9 and a molecular weight of 1447.38 g/mol. Its IUPAC name is [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate.

Molecular Properties

Compound Name[9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate
PubChem CID173495723
Molecular FormulaC85H55F9N4O9
Molecular Weight1447.38 g/mol
Exact Mass1446.38
IUPAC Name[9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate
SMILESC[C@]1(C(=O)OCc2ccc3c(c2)c2ccccc2n3-c2ccc(N(c3ccc(-n4c5ccccc5c5cc(COC(=O)c6ccc(OC(F)=C(F)F)cc6)ccc54)cc3)c3ccc(-n4c5ccccc5c5cc(COC(=O)c6ccc(OC(F)=C(F)F)cc6)ccc54)cc3)cc2)C=CC(OC(F)=C(F)F)=CC1
InChIInChI=1S/C85H55F9N4O9/c1-85(42-40-63(41-43-85)107-81(94)78(90)91)84(101)104-49-52-16-39-75-69(46-52)66-10-4-7-13-72(66)98(75)60-31-25-57(26-32-60)95(55-21-27-58(28-22-55)96-70-11-5-2-8-64(70)67-44-50(14-37-73(67)96)47-102-82(99)53-17-33-61(34-18-53)105-79(92)76(86)87)56-23-29-59(30-24-56)97-71-12-6-3-9-65(71)68-45-51(15-38-74(68)97)48-103-83(100)54-19-35-62(36-20-54)106-80(93)77(88)89/h2-42,44-46H,43,47-49H2,1H3/t85-/m0/s1
InChIKeyIWKIYGUICPIVEX-FEJZBLPBSA-N
XLogP22.93
TPSA124.62 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.38
LogP ≤ 522.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate?
The IUPAC name of [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate (CID 173495723) is [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate.
What is the SMILES notation for [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate?
The canonical SMILES for [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate is C[C@]1(C(=O)OCc2ccc3c(c2)c2ccccc2n3-c2ccc(N(c3ccc(-n4c5ccccc5c5cc(COC(=O)c6ccc(OC(F)=C(F)F)cc6)ccc54)cc3)c3ccc(-n4c5ccccc5c5cc(COC(=O)c6ccc(OC(F)=C(F)F)cc6)ccc54)cc3)cc2)C=CC(OC(F)=C(F)F)=CC1.
What is the InChIKey of [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate?
The InChIKey is IWKIYGUICPIVEX-FEJZBLPBSA-N. The full InChI is InChI=1S/C85H55F9N4O9/c1-85(42-40-63(41-43-85)107-81(94)78(90)91)84(101)104-49-52-16-39-75-69(46-52)66-10-4-7-13-72(66)98(75)60-31-25-57(26-32-60)95(55-21-27-58(28-22-55)96-70-11-5-2-8-64(70)67-44-50(14-37-73(67)96)47-102-82(99)53-17-33-61(34-18-53)105-79(92)76(86)87)56-23-29-59(30-24-56)97-71-12-6-3-9-65(71)68-45-51(15-38-74(68)97)48-103-83(100)54-19-35-62(36-20-54)106-80(93)77(88)89/h2-42,44-46H,43,47-49H2,1H3/t85-/m0/s1.
What are the key properties of [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate?
[9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate has a molecular weight of 1447.38 g/mol, XLogP of 22.93, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[N-[4-[3-[[(1R)-1-methyl-4-(1,2,2-trifluoroethenoxy)cyclohexa-2,4-diene-1-carbonyl]oxymethyl]carbazol-9-yl]phenyl]-4-[3-[[4-(1,2,2-trifluoroethenoxy)benzoyl]oxymethyl]carbazol-9-yl]anilino]phenyl]carbazol-3-yl]methyl 4-(1,2,2-trifluoroethenoxy)benzoate is sourced from PubChem (CID 173495723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).