[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate

C49H46F4N2O4S — CID 87281148

IUPAC[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C49H46F4N2O4S/c1-6-8-14-32(7-2)27-55-40-21-20-33(44(54-59-47(57)42-19-13-22-60-42)36-17-11-12-18-41(36)58-28-49(52,53)48(50)51)25-37(40)38-26-39(34-15-9-10-16-35(34)45(38)55)46(56)43-30(4)23-29(3)24-31(43)5/h9-13,15-26,32,48H,6-8,14,27-28H2,1-5H3/b54-44+
InChIKeyLWSREVQGAVKIEO-VXOOMCJASA-N
MW834.98 g/mol
LogP13.27
Rot. Bonds16

About [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate

[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (PubChem CID 87281148) has the molecular formula C49H46F4N2O4S and a molecular weight of 834.98 g/mol. Its IUPAC name is [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
PubChem CID87281148
Molecular FormulaC49H46F4N2O4S
Molecular Weight834.98 g/mol
Exact Mass834.31
IUPAC Name[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C49H46F4N2O4S/c1-6-8-14-32(7-2)27-55-40-21-20-33(44(54-59-47(57)42-19-13-22-60-42)36-17-11-12-18-41(36)58-28-49(52,53)48(50)51)25-37(40)38-26-39(34-15-9-10-16-35(34)45(38)55)46(56)43-30(4)23-29(3)24-31(43)5/h9-13,15-26,32,48H,6-8,14,27-28H2,1-5H3/b54-44+
InChIKeyLWSREVQGAVKIEO-VXOOMCJASA-N
XLogP13.27
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.98
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate (CID 87281148) is [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is CCCCC(CC)Cn1c2ccc(/C(=N\OC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.
What is the InChIKey of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?
The InChIKey is LWSREVQGAVKIEO-VXOOMCJASA-N. The full InChI is InChI=1S/C49H46F4N2O4S/c1-6-8-14-32(7-2)27-55-40-21-20-33(44(54-59-47(57)42-19-13-22-60-42)36-17-11-12-18-41(36)58-28-49(52,53)48(50)51)25-37(40)38-26-39(34-15-9-10-16-35(34)45(38)55)46(56)43-30(4)23-29(3)24-31(43)5/h9-13,15-26,32,48H,6-8,14,27-28H2,1-5H3/b54-44+.
What are the key properties of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate?
[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate has a molecular weight of 834.98 g/mol, XLogP of 13.27, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 87281148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).