[(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate

C97H90F14N4O11 — CID 167102127

IUPAC[(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(CCCCCC(CC)Cn4c5ccc(C(=O)/C(=N/OC(C)=O)c6ccc(OCC(F)(F)F)cc6OCC(F)(F)F)cc5c5cc(C(=O)c6c(C)cc(C)cc6C)c6ccccc6c54)cc3C)c3ccccc3c21
InChIInChI=1S/C97H90F14N4O11/c1-11-14-24-60(12-2)48-114-78-37-33-63(88(118)84(112-125-58(9)116)70-31-22-23-32-80(70)123-50-93(100,101)97(110,111)96(108,109)92(98)99)43-72(78)75-47-77(67-28-19-21-30-69(67)86(75)114)91(121)83-56(7)41-62(42-57(83)8)26-17-15-16-25-61(13-3)49-115-79-38-34-64(89(119)85(113-126-59(10)117)71-36-35-65(122-51-94(102,103)104)45-81(71)124-52-95(105,106)107)44-73(79)74-46-76(66-27-18-20-29-68(66)87(74)115)90(120)82-54(5)39-53(4)40-55(82)6/h18-23,27-47,60-61,92H,11-17,24-26,48-52H2,1-10H3/b112-84+,113-85+
InChIKeyMREISVDCPAQYHH-SPGRWDJHSA-N
MW1753.78 g/mol
LogP24.99
Rot. Bonds37

About [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate

[(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate (PubChem CID 167102127) has the molecular formula C97H90F14N4O11 and a molecular weight of 1753.78 g/mol. Its IUPAC name is [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate
PubChem CID167102127
Molecular FormulaC97H90F14N4O11
Molecular Weight1753.78 g/mol
Exact Mass1752.64
IUPAC Name[(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(CCCCCC(CC)Cn4c5ccc(C(=O)/C(=N/OC(C)=O)c6ccc(OCC(F)(F)F)cc6OCC(F)(F)F)cc5c5cc(C(=O)c6c(C)cc(C)cc6C)c6ccccc6c54)cc3C)c3ccccc3c21
InChIInChI=1S/C97H90F14N4O11/c1-11-14-24-60(12-2)48-114-78-37-33-63(88(118)84(112-125-58(9)116)70-31-22-23-32-80(70)123-50-93(100,101)97(110,111)96(108,109)92(98)99)43-72(78)75-47-77(67-28-19-21-30-69(67)86(75)114)91(121)83-56(7)41-62(42-57(83)8)26-17-15-16-25-61(13-3)49-115-79-38-34-64(89(119)85(113-126-59(10)117)71-36-35-65(122-51-94(102,103)104)45-81(71)124-52-95(105,106)107)44-73(79)74-46-76(66-27-18-20-29-68(66)87(74)115)90(120)82-54(5)39-53(4)40-55(82)6/h18-23,27-47,60-61,92H,11-17,24-26,48-52H2,1-10H3/b112-84+,113-85+
InChIKeyMREISVDCPAQYHH-SPGRWDJHSA-N
XLogP24.99
TPSA183.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.78
LogP ≤ 524.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate?
The IUPAC name of [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate (CID 167102127) is [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(CCCCCC(CC)Cn4c5ccc(C(=O)/C(=N/OC(C)=O)c6ccc(OCC(F)(F)F)cc6OCC(F)(F)F)cc5c5cc(C(=O)c6c(C)cc(C)cc6C)c6ccccc6c54)cc3C)c3ccccc3c21.
What is the InChIKey of [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate?
The InChIKey is MREISVDCPAQYHH-SPGRWDJHSA-N. The full InChI is InChI=1S/C97H90F14N4O11/c1-11-14-24-60(12-2)48-114-78-37-33-63(88(118)84(112-125-58(9)116)70-31-22-23-32-80(70)123-50-93(100,101)97(110,111)96(108,109)92(98)99)43-72(78)75-47-77(67-28-19-21-30-69(67)86(75)114)91(121)83-56(7)41-62(42-57(83)8)26-17-15-16-25-61(13-3)49-115-79-38-34-64(89(119)85(113-126-59(10)117)71-36-35-65(122-51-94(102,103)104)45-81(71)124-52-95(105,106)107)44-73(79)74-46-76(66-27-18-20-29-68(66)87(74)115)90(120)82-54(5)39-53(4)40-55(82)6/h18-23,27-47,60-61,92H,11-17,24-26,48-52H2,1-10H3/b112-84+,113-85+.
What are the key properties of [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate?
[(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate has a molecular weight of 1753.78 g/mol, XLogP of 24.99, 37 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[11-[7-[4-[8-[(2E)-2-acetyloxyimino-2-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]acetyl]-11-(2-ethylhexyl)benzo[a]carbazole-5-carbonyl]-3,5-dimethylphenyl]-2-ethylheptyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-1-[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 167102127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).