[[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

C92H90F8N4O8 — CID 123402937

IUPAC[[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NOC(C)=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)c5ccccc5c3n4CC(CC)CCCC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C92H90F8N4O8/c1-13-17-27-61(15-3)49-103-77-39-37-63(45-71(77)73-47-75(65-29-19-21-31-67(65)85(73)103)87(107)81-55(7)41-53(5)42-56(81)8)83(101-111-59(11)105)69-33-23-25-35-79(69)109-51-89(93,94)91(97,98)92(99,100)90(95,96)52-110-80-36-26-24-34-70(80)84(102-112-60(12)106)64-38-40-78-72(46-64)74-48-76(88(108)82-57(9)43-54(6)44-58(82)10)66-30-20-22-32-68(66)86(74)104(78)50-62(16-4)28-18-14-2/h19-26,29-48,61-62H,13-18,27-28,49-52H2,1-12H3
InChIKeyAXYUMPHSKJPYFU-UHFFFAOYSA-N
MW1531.74 g/mol
LogP23.58
Rot. Bonds31

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

[[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (PubChem CID 123402937) has the molecular formula C92H90F8N4O8 and a molecular weight of 1531.74 g/mol. Its IUPAC name is [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
PubChem CID123402937
Molecular FormulaC92H90F8N4O8
Molecular Weight1531.74 g/mol
Exact Mass1530.66
IUPAC Name[[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NOC(C)=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)c5ccccc5c3n4CC(CC)CCCC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C92H90F8N4O8/c1-13-17-27-61(15-3)49-103-77-39-37-63(45-71(77)73-47-75(65-29-19-21-31-67(65)85(73)103)87(107)81-55(7)41-53(5)42-56(81)8)83(101-111-59(11)105)69-33-23-25-35-79(69)109-51-89(93,94)91(97,98)92(99,100)90(95,96)52-110-80-36-26-24-34-70(80)84(102-112-60(12)106)64-38-40-78-72(46-64)74-48-76(88(108)82-57(9)43-54(6)44-58(82)10)66-30-20-22-32-68(66)86(74)104(78)50-62(16-4)28-18-14-2/h19-26,29-48,61-62H,13-18,27-28,49-52H2,1-12H3
InChIKeyAXYUMPHSKJPYFU-UHFFFAOYSA-N
XLogP23.58
TPSA139.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.74
LogP ≤ 523.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The IUPAC name of [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (CID 123402937) is [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.
What is the SMILES notation for [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The canonical SMILES for [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=NOC(C)=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)c5ccccc5c3n4CC(CC)CCCC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.
What is the InChIKey of [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The InChIKey is AXYUMPHSKJPYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H90F8N4O8/c1-13-17-27-61(15-3)49-103-77-39-37-63(45-71(77)73-47-75(65-29-19-21-31-67(65)85(73)103)87(107)81-55(7)41-53(5)42-56(81)8)83(101-111-59(11)105)69-33-23-25-35-79(69)109-51-89(93,94)91(97,98)92(99,100)90(95,96)52-110-80-36-26-24-34-70(80)84(102-112-60(12)106)64-38-40-78-72(46-64)74-48-76(88(108)82-57(9)43-54(6)44-58(82)10)66-30-20-22-32-68(66)86(74)104(78)50-62(16-4)28-18-14-2/h19-26,29-48,61-62H,13-18,27-28,49-52H2,1-12H3.
What are the key properties of [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
[[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate has a molecular weight of 1531.74 g/mol, XLogP of 23.58, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[6-[2-[N-acetyloxy-C-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]carbonimidoyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is sourced from PubChem (CID 123402937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).