(3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one

C89H88F8N2O6 — CID 122468608

IUPAC(3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one
SMILESC=C(C(=O)c1cc2c3cc(C(=O)c4ccccc4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccccc4C(=O)c4ccc5c(c4)c4cc(C(=O)c6c(C)cc(C)cc6C)c6ccccc6c4n5CC(CC)CCCC)ccc3n(CC(CC)CCCC)c2c2ccccc12)/C(C)=C\C(C)=C/CC
InChIInChI=1S/C89H88F8N2O6/c1-12-17-28-59(15-4)49-98-75-40-38-61(45-69(75)71-47-73(63-30-19-21-32-65(63)80(71)98)82(100)58(11)55(8)42-53(6)27-14-3)83(101)67-34-23-25-36-77(67)104-51-86(90,91)88(94,95)89(96,97)87(92,93)52-105-78-37-26-24-35-68(78)84(102)62-39-41-76-70(46-62)72-48-74(85(103)79-56(9)43-54(7)44-57(79)10)64-31-20-22-33-66(64)81(72)99(76)50-60(16-5)29-18-13-2/h19-27,30-48,59-60H,11-18,28-29,49-52H2,1-10H3/b53-27-,55-42-
InChIKeyGKUYGLHLJHUHLV-KURPTWSYSA-N
MW1433.67 g/mol
LogP24.30
Rot. Bonds32

About (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one

(3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one (PubChem CID 122468608) has the molecular formula C89H88F8N2O6 and a molecular weight of 1433.67 g/mol. Its IUPAC name is (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one
PubChem CID122468608
Molecular FormulaC89H88F8N2O6
Molecular Weight1433.67 g/mol
Exact Mass1432.65
IUPAC Name(3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one
SMILESC=C(C(=O)c1cc2c3cc(C(=O)c4ccccc4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccccc4C(=O)c4ccc5c(c4)c4cc(C(=O)c6c(C)cc(C)cc6C)c6ccccc6c4n5CC(CC)CCCC)ccc3n(CC(CC)CCCC)c2c2ccccc12)/C(C)=C\C(C)=C/CC
InChIInChI=1S/C89H88F8N2O6/c1-12-17-28-59(15-4)49-98-75-40-38-61(45-69(75)71-47-73(63-30-19-21-32-65(63)80(71)98)82(100)58(11)55(8)42-53(6)27-14-3)83(101)67-34-23-25-36-77(67)104-51-86(90,91)88(94,95)89(96,97)87(92,93)52-105-78-37-26-24-35-68(78)84(102)62-39-41-76-70(46-62)72-48-74(85(103)79-56(9)43-54(7)44-57(79)10)64-31-20-22-33-66(64)81(72)99(76)50-60(16-5)29-18-13-2/h19-27,30-48,59-60H,11-18,28-29,49-52H2,1-10H3/b53-27-,55-42-
InChIKeyGKUYGLHLJHUHLV-KURPTWSYSA-N
XLogP24.30
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001433.67
LogP ≤ 524.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one?
The IUPAC name of (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one (CID 122468608) is (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one?
The canonical SMILES for (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one is C=C(C(=O)c1cc2c3cc(C(=O)c4ccccc4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc4ccccc4C(=O)c4ccc5c(c4)c4cc(C(=O)c6c(C)cc(C)cc6C)c6ccccc6c4n5CC(CC)CCCC)ccc3n(CC(CC)CCCC)c2c2ccccc12)/C(C)=C\C(C)=C/CC.
What is the InChIKey of (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one?
The InChIKey is GKUYGLHLJHUHLV-KURPTWSYSA-N. The full InChI is InChI=1S/C89H88F8N2O6/c1-12-17-28-59(15-4)49-98-75-40-38-61(45-69(75)71-47-73(63-30-19-21-32-65(63)80(71)98)82(100)58(11)55(8)42-53(6)27-14-3)83(101)67-34-23-25-36-77(67)104-51-86(90,91)88(94,95)89(96,97)87(92,93)52-105-78-37-26-24-35-68(78)84(102)62-39-41-76-70(46-62)72-48-74(85(103)79-56(9)43-54(7)44-57(79)10)64-31-20-22-33-66(64)81(72)99(76)50-60(16-5)29-18-13-2/h19-27,30-48,59-60H,11-18,28-29,49-52H2,1-10H3/b53-27-,55-42-.
What are the key properties of (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one?
(3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one has a molecular weight of 1433.67 g/mol, XLogP of 24.30, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-1-[11-(2-ethylhexyl)-8-[2-[6-[2-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoyl]benzo[a]carbazol-5-yl]-3,5-dimethyl-2-methylideneocta-3,5-dien-1-one is sourced from PubChem (CID 122468608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).