[[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate

C47H44F4N2O3S — CID 123229889

About [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate

[[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (PubChem CID 123229889) has the molecular formula C47H44F4N2O3S and a molecular weight of 792.94 g/mol. Its IUPAC name is [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
• PubChem CID: 123229889
• Molecular Formula: C47H44F4N2O3S
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.30
• IUPAC Name: [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
• SMILES: CCCCC(CC)Cn1c2ccc(C(=NOC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(Cc3ccccc3C)c3ccccc3c21
• InChI: InChI=1S/C47H44F4N2O3S/c1-4-6-15-31(5-2)28-53-40-23-22-33(26-38(40)39-27-34(25-32-16-8-7-14-30(32)3)35-17-9-10-18-36(35)44(39)53)43(52-56-45(54)42-21-13-24-57-42)37-19-11-12-20-41(37)55-29-47(50,51)46(48)49/h7-14,16-24,26-27,31,46H,4-6,15,25,28-29H2,1-3H3
• InChIKey: CSURNFFFGSHUQZ-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?

The IUPAC name of [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (CID 123229889) is [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate.

What is the SMILES notation for [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?

The canonical SMILES for [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is CCCCC(CC)Cn1c2ccc(C(=NOC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(Cc3ccccc3C)c3ccccc3c21.

What is the InChIKey of [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?

The InChIKey is CSURNFFFGSHUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F4N2O3S/c1-4-6-15-31(5-2)28-53-40-23-22-33(26-38(40)39-27-34(25-32-16-8-7-14-30(32)3)35-17-9-10-18-36(35)44(39)53)43(52-56-45(54)42-21-13-24-57-42)37-19-11-12-20-41(37)55-29-47(50,51)46(48)49/h7-14,16-24,26-27,31,46H,4-6,15,25,28-29H2,1-3H3.

What are the key properties of [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?

[[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate has a molecular weight of 792.94 g/mol, XLogP of 13.01, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[[11-(2-ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 123229889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).