[2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone

C90H87F8N3O6 — CID 163669047

About [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone

[2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone (PubChem CID 163669047) has the molecular formula C90H87F8N3O6 and a molecular weight of 1458.68 g/mol. Its IUPAC name is [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone.

Molecular Properties

• Compound Name: [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone
• PubChem CID: 163669047
• Molecular Formula: C90H87F8N3O6
• Molecular Weight: 1458.68 g/mol
• Exact Mass: 1457.65
• IUPAC Name: [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone
• SMILES: [H]/N=C/CC(CCCC)Cn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)c5ccccc5c3n4CC(CCC)CCCCC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
• InChI: InChI=1S/C90H87F8N3O6/c1-10-13-15-26-59(24-12-3)49-100-75-37-35-61(45-69(75)71-47-73(63-27-16-18-29-65(63)81(71)100)85(104)79-55(6)41-53(4)42-56(79)7)83(102)67-31-20-22-33-77(67)106-51-87(91,92)89(95,96)90(97,98)88(93,94)52-107-78-34-23-21-32-68(78)84(103)62-36-38-76-70(46-62)72-48-74(86(105)80-57(8)43-54(5)44-58(80)9)64-28-17-19-30-66(64)82(72)101(76)50-60(39-40-99)25-14-11-2/h16-23,27-38,40-48,59-60,99H,10-15,24-26,39,49-52H2,1-9H3/b99-40+
• InChIKey: JAXVABMYZYZHKG-NMNNJERQSA-N
• XLogP: 23.82
• TPSA: 120.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1458.68
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone?

The IUPAC name of [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone (CID 163669047) is [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone.

What is the SMILES notation for [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone?

The canonical SMILES for [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone is [H]/N=C/CC(CCCC)Cn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3C(=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)c5ccccc5c3n4CC(CCC)CCCCC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.

What is the InChIKey of [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone?

The InChIKey is JAXVABMYZYZHKG-NMNNJERQSA-N. The full InChI is InChI=1S/C90H87F8N3O6/c1-10-13-15-26-59(24-12-3)49-100-75-37-35-61(45-69(75)71-47-73(63-27-16-18-29-65(63)81(71)100)85(104)79-55(6)41-53(4)42-56(79)7)83(102)67-31-20-22-33-77(67)106-51-87(91,92)89(95,96)90(97,98)88(93,94)52-107-78-34-23-21-32-68(78)84(103)62-36-38-76-70(46-62)72-48-74(86(105)80-57(8)43-54(5)44-58(80)9)64-28-17-19-30-66(64)82(72)101(76)50-60(39-40-99)25-14-11-2/h16-23,27-38,40-48,59-60,99H,10-15,24-26,39,49-52H2,1-9H3/b99-40+.

What are the key properties of [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone?

[2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone has a molecular weight of 1458.68 g/mol, XLogP of 23.82, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,2,3,3,4,4,5,5-octafluoro-6-[2-[11-[2-(2-iminoethyl)hexyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazole-8-carbonyl]phenoxy]hexoxy]phenyl]-[11-(2-propylheptyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methanone is sourced from PubChem (CID 163669047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).