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

C47H42F4N2O4S — CID 123806523

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

[[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (PubChem CID 123806523) has the molecular formula C47H42F4N2O4S and a molecular weight of 806.92 g/mol. Its IUPAC name is [[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)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-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
• PubChem CID: 123806523
• Molecular Formula: C47H42F4N2O4S
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.28
• IUPAC Name: [[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)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(C(=O)c3ccccc3C)c3ccccc3c21
• InChI: InChI=1S/C47H42F4N2O4S/c1-4-6-15-30(5-2)27-53-39-23-22-31(25-36(39)37-26-38(33-17-9-10-18-34(33)43(37)53)44(54)32-16-8-7-14-29(32)3)42(52-57-45(55)41-21-13-24-58-41)35-19-11-12-20-40(35)56-28-47(50,51)46(48)49/h7-14,16-26,30,46H,4-6,15,27-28H2,1-3H3
• InChIKey: QCSOQMISVOZYJM-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methylbenzoyl)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-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (CID 123806523) is [[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)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-methylbenzoyl)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-methylbenzoyl)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(C(=O)c3ccccc3C)c3ccccc3c21.

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

The InChIKey is QCSOQMISVOZYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F4N2O4S/c1-4-6-15-30(5-2)27-53-39-23-22-31(25-36(39)37-26-38(33-17-9-10-18-34(33)43(37)53)44(54)32-16-8-7-14-29(32)3)42(52-57-45(55)41-21-13-24-58-41)35-19-11-12-20-40(35)56-28-47(50,51)46(48)49/h7-14,16-26,30,46H,4-6,15,27-28H2,1-3H3.

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

[[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate has a molecular weight of 806.92 g/mol, XLogP of 12.65, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 123806523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).