[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C45H46F4N2O6 — CID 87281125

IUPAC[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(-c3c(OC)cc(OC)cc3OC)c3ccccc3c21
InChIInChI=1S/C45H46F4N2O6/c1-7-9-14-28(8-2)25-51-37-20-19-29(42(50-57-27(3)52)33-17-12-13-18-38(33)56-26-45(48,49)44(46)47)21-34(37)36-24-35(31-15-10-11-16-32(31)43(36)51)41-39(54-5)22-30(53-4)23-40(41)55-6/h10-13,15-24,28,44H,7-9,14,25-26H2,1-6H3/b50-42-
InChIKeyHQLCKRSKVSTULH-NHRKQISTSA-N
MW786.86 g/mol
LogP11.45
Rot. Bonds17

About [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 87281125) has the molecular formula C45H46F4N2O6 and a molecular weight of 786.86 g/mol. Its IUPAC name is [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID87281125
Molecular FormulaC45H46F4N2O6
Molecular Weight786.86 g/mol
Exact Mass786.33
IUPAC Name[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(-c3c(OC)cc(OC)cc3OC)c3ccccc3c21
InChIInChI=1S/C45H46F4N2O6/c1-7-9-14-28(8-2)25-51-37-20-19-29(42(50-57-27(3)52)33-17-12-13-18-38(33)56-26-45(48,49)44(46)47)21-34(37)36-24-35(31-15-10-11-16-32(31)43(36)51)41-39(54-5)22-30(53-4)23-40(41)55-6/h10-13,15-24,28,44H,7-9,14,25-26H2,1-6H3/b50-42-
InChIKeyHQLCKRSKVSTULH-NHRKQISTSA-N
XLogP11.45
TPSA80.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 87281125) is [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(-c3c(OC)cc(OC)cc3OC)c3ccccc3c21.
What is the InChIKey of [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is HQLCKRSKVSTULH-NHRKQISTSA-N. The full InChI is InChI=1S/C45H46F4N2O6/c1-7-9-14-28(8-2)25-51-37-20-19-29(42(50-57-27(3)52)33-17-12-13-18-38(33)56-26-45(48,49)44(46)47)21-34(37)36-24-35(31-15-10-11-16-32(31)43(36)51)41-39(54-5)22-30(53-4)23-40(41)55-6/h10-13,15-24,28,44H,7-9,14,25-26H2,1-6H3/b50-42-.
What are the key properties of [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 786.86 g/mol, XLogP of 11.45, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethoxyphenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 87281125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).