tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane

C61H69F3N6O3S — CID 157395681

IUPACtris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
SMILESC.S.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/3C20H21FN2O.CH4.H2S/c3*1-22-18-9-10-19-15(13-18)14-24-20(19,11-4-12-23(2)3)16-5-7-17(21)8-6-16;;/h3*5-10,13H,4,11-12,14H2,2-3H3;1H4;1H2
InChIKeyBMNVRIQKUXTURU-UHFFFAOYSA-N
MW1023.32 g/mol
LogP14.23
Rot. Bonds15

About tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane

tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane (PubChem CID 157395681) has the molecular formula C61H69F3N6O3S and a molecular weight of 1023.32 g/mol. Its IUPAC name is tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane.

Molecular Properties

Compound Nametris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
PubChem CID157395681
Molecular FormulaC61H69F3N6O3S
Molecular Weight1023.32 g/mol
Exact Mass1022.51
IUPAC Nametris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
SMILESC.S.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/3C20H21FN2O.CH4.H2S/c3*1-22-18-9-10-19-15(13-18)14-24-20(19,11-4-12-23(2)3)16-5-7-17(21)8-6-16;;/h3*5-10,13H,4,11-12,14H2,2-3H3;1H4;1H2
InChIKeyBMNVRIQKUXTURU-UHFFFAOYSA-N
XLogP14.23
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.32
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

deuterium monohydride;bis(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N-methylpropan-1-amine
CID 158901771
3-[(1S)-5-chloro-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 11382036
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
CID 71587748
(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide
CID 76962034
3-(3,3-dimethoxypropyl)-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran
CID 22094947
3-[1-(4-fluorophenyl)-5-(hydroperoxymethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 22956602
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
CID 57359137
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
CID 10193515
[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
CID 15475393
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 45257357

Frequently Asked Questions

What is the IUPAC name of tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane?
The IUPAC name of tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane (CID 157395681) is tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane.
What is the SMILES notation for tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane?
The canonical SMILES for tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane is C.S.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.
What is the InChIKey of tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane?
The InChIKey is BMNVRIQKUXTURU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H21FN2O.CH4.H2S/c3*1-22-18-9-10-19-15(13-18)14-24-20(19,11-4-12-23(2)3)16-5-7-17(21)8-6-16;;/h3*5-10,13H,4,11-12,14H2,2-3H3;1H4;1H2.
What are the key properties of tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane?
tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane has a molecular weight of 1023.32 g/mol, XLogP of 14.23, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane is sourced from PubChem (CID 157395681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).