[(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C50H42F4N4O3 — CID 87281150

IUPAC[(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c1n2CC1CCCCC1)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C50H42F4N4O3/c1-31(59)61-57-44(38-23-13-14-24-43(38)60-30-50(53,54)49(51)52)35-25-26-42-39(27-35)40-28-41(36-21-11-12-22-37(36)47(40)58(42)29-32-15-5-2-6-16-32)48-55-45(33-17-7-3-8-18-33)46(56-48)34-19-9-4-10-20-34/h3-4,7-14,17-28,32,49H,2,5-6,15-16,29-30H2,1H3,(H,55,56)/b57-44+
InChIKeyRSUNYKZTOOEZKJ-CCHJLRPZSA-N
MW822.90 g/mol
LogP12.85
Rot. Bonds12

About [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 87281150) has the molecular formula C50H42F4N4O3 and a molecular weight of 822.90 g/mol. Its IUPAC name is [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID87281150
Molecular FormulaC50H42F4N4O3
Molecular Weight822.90 g/mol
Exact Mass822.32
IUPAC Name[(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c1n2CC1CCCCC1)c1ccccc1OCC(F)(F)C(F)F
InChIInChI=1S/C50H42F4N4O3/c1-31(59)61-57-44(38-23-13-14-24-43(38)60-30-50(53,54)49(51)52)35-25-26-42-39(27-35)40-28-41(36-21-11-12-22-37(36)47(40)58(42)29-32-15-5-2-6-16-32)48-55-45(33-17-7-3-8-18-33)46(56-48)34-19-9-4-10-20-34/h3-4,7-14,17-28,32,49H,2,5-6,15-16,29-30H2,1H3,(H,55,56)/b57-44+
InChIKeyRSUNYKZTOOEZKJ-CCHJLRPZSA-N
XLogP12.85
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.90
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'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-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)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-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 87281150) is [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CC(=O)O/N=C(\c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c1n2CC1CCCCC1)c1ccccc1OCC(F)(F)C(F)F.
What is the InChIKey of [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is RSUNYKZTOOEZKJ-CCHJLRPZSA-N. The full InChI is InChI=1S/C50H42F4N4O3/c1-31(59)61-57-44(38-23-13-14-24-43(38)60-30-50(53,54)49(51)52)35-25-26-42-39(27-35)40-28-41(36-21-11-12-22-37(36)47(40)58(42)29-32-15-5-2-6-16-32)48-55-45(33-17-7-3-8-18-33)46(56-48)34-19-9-4-10-20-34/h3-4,7-14,17-28,32,49H,2,5-6,15-16,29-30H2,1H3,(H,55,56)/b57-44+.
What are the key properties of [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 822.90 g/mol, XLogP of 12.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 87281150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).