[(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

C187H185F21N8O17 — CID 172954691

About [(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

[(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 (PubChem CID 172954691) has the molecular formula C187H185F21N8O17 and a molecular weight of 3215.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 172954691
• Molecular Formula: C187H185F21N8O17
• Molecular Weight: 3215.53 g/mol
• Exact Mass: 3213.35
• IUPAC Name: [(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
• SMILES: CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccc(OCC(F)(F)F)cc3OCC(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCCC(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
• InChI: InChI=1S/C48H46F8N2O4.C47H46F6N2O5.C46H46F4N2O4.C46H47F3N2O4/c1-7-9-14-31(8-2)25-58-39-20-19-32(42(57-62-30(6)59)35-17-12-13-18-40(35)61-26-46(51,52)48(55,56)47(53,54)45(49)50)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)58)44(60)41-28(4)21-27(3)22-29(41)5;1-7-9-12-31(8-2)24-55-40-18-15-32(43(54-60-30(6)56)36-17-16-33(58-25-46(48,49)50)22-41(36)59-26-47(51,52)53)21-37(40)38-23-39(34-13-10-11-14-35(34)44(38)55)45(57)42-28(4)19-27(3)20-29(42)5;1-7-9-14-31(8-2)25-52-39-20-19-32(42(51-56-30(6)53)35-17-12-13-18-40(35)55-26-46(49,50)45(47)48)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)52)44(54)41-28(4)21-27(3)22-29(41)5;1-7-9-14-32(8-2)27-51-40-20-19-33(43(50-55-31(6)52)36-17-12-13-18-41(36)54-22-21-46(47,48)49)25-37(40)38-26-39(34-15-10-11-16-35(34)44(38)51)45(53)42-29(4)23-28(3)24-30(42)5/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;10-11,13-23,31H,7-9,12,24-26H2,1-6H3;10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;10-13,15-20,23-26,32H,7-9,14,21-22,27H2,1-6H3/b57-42+;54-43+;51-42+;50-43+
• InChIKey: OMUDBXNWGDRFOZ-PQQFCBDPSA-N
• XLogP: 49.59
• TPSA: 288.79 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 61
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3215.53
LogP ≤ 5	49.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccc(OCC(F)(F)F)cc3OCC(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCCC(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.

What is the InChIKey of [(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?

The InChIKey is OMUDBXNWGDRFOZ-PQQFCBDPSA-N. The full InChI is InChI=1S/C48H46F8N2O4.C47H46F6N2O5.C46H46F4N2O4.C46H47F3N2O4/c1-7-9-14-31(8-2)25-58-39-20-19-32(42(57-62-30(6)59)35-17-12-13-18-40(35)61-26-46(51,52)48(55,56)47(53,54)45(49)50)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)58)44(60)41-28(4)21-27(3)22-29(41)5;1-7-9-12-31(8-2)24-55-40-18-15-32(43(54-60-30(6)56)36-17-16-33(58-25-46(48,49)50)22-41(36)59-26-47(51,52)53)21-37(40)38-23-39(34-13-10-11-14-35(34)44(38)55)45(57)42-28(4)19-27(3)20-29(42)5;1-7-9-14-31(8-2)25-52-39-20-19-32(42(51-56-30(6)53)35-17-12-13-18-40(35)55-26-46(49,50)45(47)48)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)52)44(54)41-28(4)21-27(3)22-29(41)5;1-7-9-14-32(8-2)27-51-40-20-19-33(43(50-55-31(6)52)36-17-12-13-18-41(36)54-22-21-46(47,48)49)25-37(40)38-26-39(34-15-10-11-16-35(34)44(38)51)45(53)42-29(4)23-28(3)24-30(42)5/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;10-11,13-23,31H,7-9,12,24-26H2,1-6H3;10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;10-13,15-20,23-26,32H,7-9,14,21-22,27H2,1-6H3/b57-42+;54-43+;51-42+;50-43+.

What are the key properties of [(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?

[(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 has a molecular weight of 3215.53 g/mol, XLogP of 49.59, 61 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 172954691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).