2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium

C39H36F6N3O3+ — CID 173480486

IUPAC2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium
SMILESCCCC[n+]1c(C=CC=C2N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc3C2(C)CCCC2C=CC=C2)oc2ccccc21
InChIInChI=1S/C39H36F6N3O3/c1-3-4-21-46-33-14-7-8-15-34(33)51-36(46)17-9-16-35-37(2,20-10-13-26-11-5-6-12-26)31-25-29(48(49)50)18-19-32(31)47(35)30-23-27(38(40,41)42)22-28(24-30)39(43,44)45/h5-9,11-12,14-19,22-26H,3-4,10,13,20-21H2,1-2H3/q+1
InChIKeyHEESRCKBHQXITN-UHFFFAOYSA-N
MW708.72 g/mol
LogP11.39
Rot. Bonds11

About 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium

2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium (PubChem CID 173480486) has the molecular formula C39H36F6N3O3+ and a molecular weight of 708.72 g/mol. Its IUPAC name is 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium
PubChem CID173480486
Molecular FormulaC39H36F6N3O3+
Molecular Weight708.72 g/mol
Exact Mass708.27
IUPAC Name2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium
SMILESCCCC[n+]1c(C=CC=C2N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc3C2(C)CCCC2C=CC=C2)oc2ccccc21
InChIInChI=1S/C39H36F6N3O3/c1-3-4-21-46-33-14-7-8-15-34(33)51-36(46)17-9-16-35-37(2,20-10-13-26-11-5-6-12-26)31-25-29(48(49)50)18-19-32(31)47(35)30-23-27(38(40,41)42)22-28(24-30)39(43,44)45/h5-9,11-12,14-19,22-26H,3-4,10,13,20-21H2,1-2H3/q+1
InChIKeyHEESRCKBHQXITN-UHFFFAOYSA-N
XLogP11.39
TPSA63.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.72
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium
CID 162275101
2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid
CID 74059710
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
CID 2762634
(2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
CID 131698808
2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole
CID 137146717
2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium
CID 88602810
2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
CID 58693324
1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one
CID 76681207
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
CID 72606771
3-[5-chloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
CID 178183998
3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
CID 76840175

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium (CID 173480486) is 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium is CCCC[n+]1c(C=CC=C2N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc3C2(C)CCCC2C=CC=C2)oc2ccccc21.
What is the InChIKey of 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium?
The InChIKey is HEESRCKBHQXITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F6N3O3/c1-3-4-21-46-33-14-7-8-15-34(33)51-36(46)17-9-16-35-37(2,20-10-13-26-11-5-6-12-26)31-25-29(48(49)50)18-19-32(31)47(35)30-23-27(38(40,41)42)22-28(24-30)39(43,44)45/h5-9,11-12,14-19,22-26H,3-4,10,13,20-21H2,1-2H3/q+1.
What are the key properties of 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium?
2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium has a molecular weight of 708.72 g/mol, XLogP of 11.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 173480486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).