[(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate

C46H48F4N2O4 — CID 172923973

About [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate

[(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate (PubChem CID 172923973) has the molecular formula C46H48F4N2O4 and a molecular weight of 768.89 g/mol. Its IUPAC name is [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate
• PubChem CID: 172923973
• Molecular Formula: C46H48F4N2O4
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.36
• IUPAC Name: [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate
• SMILES: C=C/C=C\C(=C\C(=N\OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC(CC)CCCC)OCC(F)(F)C(F)F
• InChI: InChI=1S/C46H48F4N2O4/c1-8-11-15-32(10-3)26-52-41-20-19-33(40(51-56-31(7)53)24-34(16-12-9-2)55-27-46(49,50)45(47)48)23-37(41)38-25-39(35-17-13-14-18-36(35)43(38)52)44(54)42-29(5)21-28(4)22-30(42)6/h9,12-14,16-25,32,45H,2,8,10-11,15,26-27H2,1,3-7H3/b16-12-,34-24-,51-40-
• InChIKey: PABMZRVSVQSPKX-IOQYFXRVSA-N
• XLogP: 12.13
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate?

The IUPAC name of [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate (CID 172923973) is [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate.

What is the SMILES notation for [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate?

The canonical SMILES for [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate is C=C/C=C\C(=C\C(=N\OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC(CC)CCCC)OCC(F)(F)C(F)F.

What is the InChIKey of [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate?

The InChIKey is PABMZRVSVQSPKX-IOQYFXRVSA-N. The full InChI is InChI=1S/C46H48F4N2O4/c1-8-11-15-32(10-3)26-52-41-20-19-33(40(51-56-31(7)53)24-34(16-12-9-2)55-27-46(49,50)45(47)48)23-37(41)38-25-39(35-17-13-14-18-36(35)43(38)52)44(54)42-29(5)21-28(4)22-30(42)6/h9,12-14,16-25,32,45H,2,8,10-11,15,26-27H2,1,3-7H3/b16-12-,34-24-,51-40-.

What are the key properties of [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate?

[(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate has a molecular weight of 768.89 g/mol, XLogP of 12.13, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate is sourced from PubChem (CID 172923973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).