[[[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 123985412

IUPAC[[[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(=NOC(=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
InChIKeyLWSREVQGAVKIEO-UHFFFAOYSA-N
MW834.98 g/mol
LogP13.27
Rot. Bonds16

About [[[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

[[[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 123985412) has the molecular formula C49H46F4N2O4S and a molecular weight of 834.98 g/mol. Its IUPAC name is [[[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[[[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 CID123985412
Molecular FormulaC49H46F4N2O4S
Molecular Weight834.98 g/mol
Exact Mass834.31
IUPAC Name[[[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(=NOC(=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
InChIKeyLWSREVQGAVKIEO-UHFFFAOYSA-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'}

Analyze [[[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 with MolForge

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Related Compounds

11-(2-Ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)-benzoyl]-11H-benzo[a]carbazole-5-carbaldehyde
CID 86690530
[(Z)-[[11-(2-ethylhexyl)-5-(2,3,5,6-tetramethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281126
[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
CID 87281128
[(Z)-[[11-(2-ethylhexyl)-5-(2,3,4,5,6-pentamethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281129
[(E)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281130
11-(Cyclohexylmethyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde
CID 87281131
[(E)-[[5-(2,6-dimethylbenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281135
[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-(trifluoromethylsulfonylamino)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
CID 87281136
[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
CID 87281137
[(E)-[[11-(oxolan-2-ylmethyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281140
[(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281142
[(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

Frequently Asked Questions

What is the IUPAC name of [[[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 [[[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 123985412) is [[[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 [[[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 [[[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(=NOC(=O)c3cccs3)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.
What is the InChIKey of [[[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-UHFFFAOYSA-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.
What are the key properties of [[[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?
[[[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 [[[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 123985412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).