4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline

C39H45FN3+ — CID 58160752

IUPAC4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCCC[N+]1=C(c2ccc(F)cc2)C(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21
InChIInChI=1S/C39H45FN3/c1-6-11-28-43-36-15-13-12-14-35(36)38(39(43)31-16-22-32(40)23-17-31)37(29-18-24-33(25-19-29)41(7-2)8-3)30-20-26-34(27-21-30)42(9-4)10-5/h12-27H,6-11,28H2,1-5H3/q+1
InChIKeyNKRCUELKTTUPSC-UHFFFAOYSA-N
MW574.81 g/mol
LogP9.42
Rot. Bonds12

About 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline

4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline (PubChem CID 58160752) has the molecular formula C39H45FN3+ and a molecular weight of 574.81 g/mol. Its IUPAC name is 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
PubChem CID58160752
Molecular FormulaC39H45FN3+
Molecular Weight574.81 g/mol
Exact Mass574.36
IUPAC Name4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCCC[N+]1=C(c2ccc(F)cc2)C(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21
InChIInChI=1S/C39H45FN3/c1-6-11-28-43-36-15-13-12-14-35(36)38(39(43)31-16-22-32(40)23-17-31)37(29-18-24-33(25-19-29)41(7-2)8-3)30-20-26-34(27-21-30)42(9-4)10-5/h12-27H,6-11,28H2,1-5H3/q+1
InChIKeyNKRCUELKTTUPSC-UHFFFAOYSA-N
XLogP9.42
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol
CID 142495721
3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline
CID 58160779
N,N-diethyl-4-fluoroaniline
CID 592416
4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
CID 22095440
4-[[4-[[4-[[4-[[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-ethylanilino]methyl]phenyl]methyl-ethylamino]phenyl]-(1-methyl-2-phenylindol-3-yl)methyl]-N,N-diethylaniline
CID 163981381
N,N-dibutyl-4-fluoroaniline
CID 15399711
2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile
CID 132937104
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
CID 131674675
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
4-fluoro-N,N-dioctylaniline
CID 91747748
2-amino-1-[4-(diethylamino)phenyl]propan-1-one
CID 83971993

Frequently Asked Questions

What is the IUPAC name of 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The IUPAC name of 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline (CID 58160752) is 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline is CCCC[N+]1=C(c2ccc(F)cc2)C(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.
What is the InChIKey of 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The InChIKey is NKRCUELKTTUPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN3/c1-6-11-28-43-36-15-13-12-14-35(36)38(39(43)31-16-22-32(40)23-17-31)37(29-18-24-33(25-19-29)41(7-2)8-3)30-20-26-34(27-21-30)42(9-4)10-5/h12-27H,6-11,28H2,1-5H3/q+1.
What are the key properties of 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline has a molecular weight of 574.81 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-butyl-2-(4-fluorophenyl)indol-1-ium-3-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline is sourced from PubChem (CID 58160752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).