3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium

C36H34F3N2O+ — CID 173482087

IUPAC3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
SMILESCCCC[n+]1c(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccc(C(F)(F)F)cc2)oc2ccccc21
InChIInChI=1S/C36H34F3N2O/c1-4-5-23-41-29-13-8-9-14-31(29)42-33(41)16-10-15-32-35(2,24-25-17-20-27(21-18-25)36(37,38)39)34-28-12-7-6-11-26(28)19-22-30(34)40(32)3/h6-22H,4-5,23-24H2,1-3H3/q+1
InChIKeyGFUSWCWIZYDDRD-UHFFFAOYSA-N
MW567.68 g/mol
LogP9.24
Rot. Bonds7

About 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium

3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium (PubChem CID 173482087) has the molecular formula C36H34F3N2O+ and a molecular weight of 567.68 g/mol. Its IUPAC name is 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
PubChem CID173482087
Molecular FormulaC36H34F3N2O+
Molecular Weight567.68 g/mol
Exact Mass567.26
IUPAC Name3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
SMILESCCCC[n+]1c(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccc(C(F)(F)F)cc2)oc2ccccc21
InChIInChI=1S/C36H34F3N2O/c1-4-5-23-41-29-13-8-9-14-31(29)42-33(41)16-10-15-32-35(2,24-25-17-20-27(21-18-25)36(37,38)39)34-28-12-7-6-11-26(28)19-22-30(34)40(32)3/h6-22H,4-5,23-24H2,1-3H3/q+1
InChIKeyGFUSWCWIZYDDRD-UHFFFAOYSA-N
XLogP9.24
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium?
The IUPAC name of 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium (CID 173482087) is 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium.
What is the SMILES notation for 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium?
The canonical SMILES for 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium is CCCC[n+]1c(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccc(C(F)(F)F)cc2)oc2ccccc21.
What is the InChIKey of 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium?
The InChIKey is GFUSWCWIZYDDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N2O/c1-4-5-23-41-29-13-8-9-14-31(29)42-33(41)16-10-15-32-35(2,24-25-17-20-27(21-18-25)36(37,38)39)34-28-12-7-6-11-26(28)19-22-30(34)40(32)3/h6-22H,4-5,23-24H2,1-3H3/q+1.
What are the key properties of 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium?
3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium has a molecular weight of 567.68 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[3-[1,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 173482087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).