[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate

C48H46F8N2O4 — CID 137418946

IUPAC[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3COC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C48H46F8N2O4/c1-7-9-14-31(8-2)25-58-40-20-19-32(42(57-62-30(6)59)34-16-11-10-15-33(34)26-61-48(55,56)47(53,54)46(51,52)45(49)50)23-37(40)38-24-39(35-17-12-13-18-36(35)43(38)58)44(60)41-28(4)21-27(3)22-29(41)5/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3/b57-42+
InChIKeyWPGBSLZFWQQZEV-FFZZXZHHSA-N
MW866.89 g/mol
LogP13.28
Rot. Bonds17

About [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate

[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate (PubChem CID 137418946) has the molecular formula C48H46F8N2O4 and a molecular weight of 866.89 g/mol. Its IUPAC name is [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate
PubChem CID137418946
Molecular FormulaC48H46F8N2O4
Molecular Weight866.89 g/mol
Exact Mass866.33
IUPAC Name[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3COC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
InChIInChI=1S/C48H46F8N2O4/c1-7-9-14-31(8-2)25-58-40-20-19-32(42(57-62-30(6)59)34-16-11-10-15-33(34)26-61-48(55,56)47(53,54)46(51,52)45(49)50)23-37(40)38-24-39(35-17-12-13-18-36(35)43(38)58)44(60)41-28(4)21-27(3)22-29(41)5/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3/b57-42+
InChIKeyWPGBSLZFWQQZEV-FFZZXZHHSA-N
XLogP13.28
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.89
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate (CID 137418946) is [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3COC(F)(F)C(F)(F)C(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-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate?
The InChIKey is WPGBSLZFWQQZEV-FFZZXZHHSA-N. The full InChI is InChI=1S/C48H46F8N2O4/c1-7-9-14-31(8-2)25-58-40-20-19-32(42(57-62-30(6)59)34-16-11-10-15-33(34)26-61-48(55,56)47(53,54)46(51,52)45(49)50)23-37(40)38-24-39(35-17-12-13-18-36(35)43(38)58)44(60)41-28(4)21-27(3)22-29(41)5/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3/b57-42+.
What are the key properties of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate?
[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate has a molecular weight of 866.89 g/mol, XLogP of 13.28, 17 rotatable bonds, 0 hydrogen bond donors, and 6 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-(1,1,2,2,3,3,4,4-octafluorobutoxymethyl)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 137418946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).