[(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C42H40F4N2O3S — CID 130327055

IUPAC[(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESC=C(c1cccs1)c1cc2c3cc(/C(=N\OC(C)=O)c4ccccc4OCC(F)(F)C(F)F)ccc3n(CC(CC)CCCC)c2c2ccccc12
InChIInChI=1S/C42H40F4N2O3S/c1-5-7-13-28(6-2)24-48-36-20-19-29(39(47-51-27(4)49)32-16-10-11-17-37(32)50-25-42(45,46)41(43)44)22-34(36)35-23-33(26(3)38-18-12-21-52-38)30-14-8-9-15-31(30)40(35)48/h8-12,14-23,28,41H,3,5-7,13,24-25H2,1-2,4H3/b47-39+
InChIKeyWMUFVYLUTQYPNN-XUVIPLOZSA-N
MW728.85 g/mol
LogP11.88
Rot. Bonds15

About [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 130327055) has the molecular formula C42H40F4N2O3S and a molecular weight of 728.85 g/mol. Its IUPAC name is [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID130327055
Molecular FormulaC42H40F4N2O3S
Molecular Weight728.85 g/mol
Exact Mass728.27
IUPAC Name[(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESC=C(c1cccs1)c1cc2c3cc(/C(=N\OC(C)=O)c4ccccc4OCC(F)(F)C(F)F)ccc3n(CC(CC)CCCC)c2c2ccccc12
InChIInChI=1S/C42H40F4N2O3S/c1-5-7-13-28(6-2)24-48-36-20-19-29(39(47-51-27(4)49)32-16-10-11-17-37(32)50-25-42(45,46)41(43)44)22-34(36)35-23-33(26(3)38-18-12-21-52-38)30-14-8-9-15-31(30)40(35)48/h8-12,14-23,28,41H,3,5-7,13,24-25H2,1-2,4H3/b47-39+
InChIKeyWMUFVYLUTQYPNN-XUVIPLOZSA-N
XLogP11.88
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 511.88
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'}

Analyze [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 130327055) is [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is C=C(c1cccs1)c1cc2c3cc(/C(=N\OC(C)=O)c4ccccc4OCC(F)(F)C(F)F)ccc3n(CC(CC)CCCC)c2c2ccccc12.
What is the InChIKey of [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is WMUFVYLUTQYPNN-XUVIPLOZSA-N. The full InChI is InChI=1S/C42H40F4N2O3S/c1-5-7-13-28(6-2)24-48-36-20-19-29(39(47-51-27(4)49)32-16-10-11-17-37(32)50-25-42(45,46)41(43)44)22-34(36)35-23-33(26(3)38-18-12-21-52-38)30-14-8-9-15-31(30)40(35)48/h8-12,14-23,28,41H,3,5-7,13,24-25H2,1-2,4H3/b47-39+.
What are the key properties of [(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[[11-(2-ethylhexyl)-5-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 728.85 g/mol, XLogP of 11.88, 15 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-(1-thiophen-2-ylethenyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 130327055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).