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

C59H63F3N6O3 — CID 158901771

IUPACdeuterium 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
SMILES[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(CCCNC)c1ccc(F)cc1.[H][2H]
InChIInChI=1S/2C20H21FN2O.C19H19FN2O.H2/c2*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;1-21-11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(22-2)12-14(18)13-23-19;/h2*5-10,13H,4,11-12,14H2,2-3H3;4-9,12,21H,3,10-11,13H2,1H3;1H/i;;;1+1
InChIKeyJFNPXZYVQHSDDW-SGNQUONSSA-N
MW962.19 g/mol
LogP13.38
Rot. Bonds15

About 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

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 (PubChem CID 158901771) has the molecular formula C59H63F3N6O3 and a molecular weight of 962.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedeuterium 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
PubChem CID158901771
Molecular FormulaC59H63F3N6O3
Molecular Weight962.19 g/mol
Exact Mass961.50
IUPAC Namedeuterium 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
SMILES[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(CCCNC)c1ccc(F)cc1.[H][2H]
InChIInChI=1S/2C20H21FN2O.C19H19FN2O.H2/c2*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;1-21-11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(22-2)12-14(18)13-23-19;/h2*5-10,13H,4,11-12,14H2,2-3H3;4-9,12,21H,3,10-11,13H2,1H3;1H/i;;;1+1
InChIKeyJFNPXZYVQHSDDW-SGNQUONSSA-N
XLogP13.38
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.19
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [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(CCCNC)c1ccc(F)cc1.[H][2H].
What is the InChIKey of 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?
The InChIKey is JFNPXZYVQHSDDW-SGNQUONSSA-N. The full InChI is InChI=1S/2C20H21FN2O.C19H19FN2O.H2/c2*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;1-21-11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(22-2)12-14(18)13-23-19;/h2*5-10,13H,4,11-12,14H2,2-3H3;4-9,12,21H,3,10-11,13H2,1H3;1H/i;;;1+1.
What are the key properties of 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?
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 has a molecular weight of 962.19 g/mol, XLogP of 13.38, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158901771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).