[[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate

C88H100F8N4O7 — CID 140659167

IUPAC[[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(CC(C)CC(C)(C)C)=NO)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=NOC(C)=O)c5cc6c7cc(C(=O)CC(C)CC(C)(C)C)ccc7n(CC(CC)CCCC)c6c6ccccc56)cc4)cc3)c3ccccc3c21
InChIInChI=1S/C88H100F8N4O7/c1-14-18-24-57(16-3)50-99-76-40-34-61(75(97-104)42-54(5)48-83(8,9)10)44-69(76)73-47-74(66-27-21-23-29-68(66)81(73)99)82(103)60-32-38-64(39-33-60)106-53-86(91,92)88(95,96)87(93,94)85(89,90)52-105-63-36-30-59(31-37-63)79(98-107-56(7)101)71-46-72-70-45-62(78(102)43-55(6)49-84(11,12)13)35-41-77(70)100(51-58(17-4)25-19-15-2)80(72)67-28-22-20-26-65(67)71/h20-23,26-41,44-47,54-55,57-58,104H,14-19,24-25,42-43,48-53H2,1-13H3
InChIKeyBGGYBJWYJNWRHD-UHFFFAOYSA-N
MW1477.77 g/mol
LogP24.47
Rot. Bonds34

About [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate

[[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate (PubChem CID 140659167) has the molecular formula C88H100F8N4O7 and a molecular weight of 1477.77 g/mol. Its IUPAC name is [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate
PubChem CID140659167
Molecular FormulaC88H100F8N4O7
Molecular Weight1477.77 g/mol
Exact Mass1476.75
IUPAC Name[[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(CC(C)CC(C)(C)C)=NO)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=NOC(C)=O)c5cc6c7cc(C(=O)CC(C)CC(C)(C)C)ccc7n(CC(CC)CCCC)c6c6ccccc56)cc4)cc3)c3ccccc3c21
InChIInChI=1S/C88H100F8N4O7/c1-14-18-24-57(16-3)50-99-76-40-34-61(75(97-104)42-54(5)48-83(8,9)10)44-69(76)73-47-74(66-27-21-23-29-68(66)81(73)99)82(103)60-32-38-64(39-33-60)106-53-86(91,92)88(95,96)87(93,94)85(89,90)52-105-63-36-30-59(31-37-63)79(98-107-56(7)101)71-46-72-70-45-62(78(102)43-55(6)49-84(11,12)13)35-41-77(70)100(51-58(17-4)25-19-15-2)80(72)67-28-22-20-26-65(67)71/h20-23,26-41,44-47,54-55,57-58,104H,14-19,24-25,42-43,48-53H2,1-13H3
InChIKeyBGGYBJWYJNWRHD-UHFFFAOYSA-N
XLogP24.47
TPSA133.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.77
LogP ≤ 524.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate with MolForge

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Related Compounds

[(Z)-[(4-tert-butylphenyl)-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate;[(E)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexylidene]amino] acetate
CID 172960598
[(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate
CID 130327054
[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate
CID 130327058
1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one
CID 141364023
[(E)-[[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(3,3,3-trifluoropropoxy)phenyl]methylidene]amino] acetate
CID 172954691
[(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 154041839
[(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
CID 88586993
[[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate
CID 123496991
[11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 174682975
[(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
CID 87281153
[(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
CID 88586932
[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 172984934

Frequently Asked Questions

What is the IUPAC name of [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate?
The IUPAC name of [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate (CID 140659167) is [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate.
What is the SMILES notation for [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate?
The canonical SMILES for [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(CC(C)CC(C)(C)C)=NO)cc2c2cc(C(=O)c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccc(C(=NOC(C)=O)c5cc6c7cc(C(=O)CC(C)CC(C)(C)C)ccc7n(CC(CC)CCCC)c6c6ccccc56)cc4)cc3)c3ccccc3c21.
What is the InChIKey of [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate?
The InChIKey is BGGYBJWYJNWRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H100F8N4O7/c1-14-18-24-57(16-3)50-99-76-40-34-61(75(97-104)42-54(5)48-83(8,9)10)44-69(76)73-47-74(66-27-21-23-29-68(66)81(73)99)82(103)60-32-38-64(39-33-60)106-53-86(91,92)88(95,96)87(93,94)85(89,90)52-105-63-36-30-59(31-37-63)79(98-107-56(7)101)71-46-72-70-45-62(78(102)43-55(6)49-84(11,12)13)35-41-77(70)100(51-58(17-4)25-19-15-2)80(72)67-28-22-20-26-65(67)71/h20-23,26-41,44-47,54-55,57-58,104H,14-19,24-25,42-43,48-53H2,1-13H3.
What are the key properties of [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate?
[[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate has a molecular weight of 1477.77 g/mol, XLogP of 24.47, 34 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate is sourced from PubChem (CID 140659167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).