[[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate

C44H43F3N2O3 — CID 123968942

IUPAC[[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3C(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C44H43F3N2O3/c1-7-9-14-30(8-2)25-49-39-20-19-31(41(48-52-29(6)50)34-17-12-13-18-38(34)44(45,46)47)23-35(39)36-24-37(32-15-10-11-16-33(32)42(36)49)43(51)40-27(4)21-26(3)22-28(40)5/h10-13,15-24,30H,7-9,14,25H2,1-6H3
InChIKeyAXAIKTKHQBBJSD-UHFFFAOYSA-N
MW704.83 g/mol
LogP11.65
Rot. Bonds11

About [[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate

[[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate (PubChem CID 123968942) has the molecular formula C44H43F3N2O3 and a molecular weight of 704.83 g/mol. Its IUPAC name is [[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate
PubChem CID123968942
Molecular FormulaC44H43F3N2O3
Molecular Weight704.83 g/mol
Exact Mass704.32
IUPAC Name[[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3C(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C44H43F3N2O3/c1-7-9-14-30(8-2)25-49-39-20-19-31(41(48-52-29(6)50)34-17-12-13-18-38(34)44(45,46)47)23-35(39)36-24-37(32-15-10-11-16-33(32)42(36)49)43(51)40-27(4)21-26(3)22-28(40)5/h10-13,15-24,30H,7-9,14,25H2,1-6H3
InChIKeyAXAIKTKHQBBJSD-UHFFFAOYSA-N
XLogP11.65
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate?
The IUPAC name of [[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate (CID 123968942) is [[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate?
The canonical SMILES for [[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3C(F)(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-(trifluoromethyl)phenyl]methylidene]amino] acetate?
The InChIKey is AXAIKTKHQBBJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F3N2O3/c1-7-9-14-30(8-2)25-49-39-20-19-31(41(48-52-29(6)50)34-17-12-13-18-38(34)44(45,46)47)23-35(39)36-24-37(32-15-10-11-16-33(32)42(36)49)43(51)40-27(4)21-26(3)22-28(40)5/h10-13,15-24,30H,7-9,14,25H2,1-6H3.
What are the key properties of [[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate?
[[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate has a molecular weight of 704.83 g/mol, XLogP of 11.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 123968942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).