5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile

C45H25N9O4 — CID 123329505

IUPAC5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(Oc2cc(Oc3ccc(C)c(C#N)c3)c3ccccc3n2)cc1[N+]#[C-].[C-]#[N+]c1ccc(Oc2cc(Oc3ccc(C)c(C#N)c3)ncn2)cc1[N+]#[C-]
InChIInChI=1S/C25H14N4O2.C20H11N5O2/c1-16-8-9-18(12-17(16)15-26)30-24-14-25(29-21-7-5-4-6-20(21)24)31-19-10-11-22(27-2)23(13-19)28-3;1-13-4-5-15(8-14(13)11-21)26-19-10-20(25-12-24-19)27-16-6-7-17(22-2)18(9-16)23-3/h4-14H,1H3;4-10,12H,1H3
InChIKeyRGTXBTRQWBVDGZ-UHFFFAOYSA-N
MW755.75 g/mol
LogP12.44
Rot. Bonds8

About 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile

5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile (PubChem CID 123329505) has the molecular formula C45H25N9O4 and a molecular weight of 755.75 g/mol. Its IUPAC name is 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile
PubChem CID123329505
Molecular FormulaC45H25N9O4
Molecular Weight755.75 g/mol
Exact Mass755.20
IUPAC Name5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(Oc2cc(Oc3ccc(C)c(C#N)c3)c3ccccc3n2)cc1[N+]#[C-].[C-]#[N+]c1ccc(Oc2cc(Oc3ccc(C)c(C#N)c3)ncn2)cc1[N+]#[C-]
InChIInChI=1S/C25H14N4O2.C20H11N5O2/c1-16-8-9-18(12-17(16)15-26)30-24-14-25(29-21-7-5-4-6-20(21)24)31-19-10-11-22(27-2)23(13-19)28-3;1-13-4-5-15(8-14(13)11-21)26-19-10-20(25-12-24-19)27-16-6-7-17(22-2)18(9-16)23-3/h4-14H,1H3;4-10,12H,1H3
InChIKeyRGTXBTRQWBVDGZ-UHFFFAOYSA-N
XLogP12.44
TPSA140.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.75
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-phenoxybenzonitrile
CID 156815306
5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile
CID 161103659
[4-(3,4-dimethylphenoxy)quinolin-2-yl]methanamine
CID 63377590
5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile
CID 160587043
4-(3,4-dimethylphenoxy)quinoline-3-carbonitrile
CID 43669207
2-methyl-4-quinolin-5-yloxybenzonitrile
CID 103044749
4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
CID 20750525
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
2-(3-hydroxyphenoxy)quinoline-4-carbonitrile
CID 63886025
2-[4-(trifluoromethyl)phenoxy]quinoline-4-carbonitrile
CID 135374130
2-(N,2-dimethylanilino)quinoline-4-carbonitrile
CID 63884306
4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 161271573

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile?
The IUPAC name of 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile (CID 123329505) is 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile.
What is the SMILES notation for 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile?
The canonical SMILES for 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile is [C-]#[N+]c1ccc(Oc2cc(Oc3ccc(C)c(C#N)c3)c3ccccc3n2)cc1[N+]#[C-].[C-]#[N+]c1ccc(Oc2cc(Oc3ccc(C)c(C#N)c3)ncn2)cc1[N+]#[C-].
What is the InChIKey of 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile?
The InChIKey is RGTXBTRQWBVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N4O2.C20H11N5O2/c1-16-8-9-18(12-17(16)15-26)30-24-14-25(29-21-7-5-4-6-20(21)24)31-19-10-11-22(27-2)23(13-19)28-3;1-13-4-5-15(8-14(13)11-21)26-19-10-20(25-12-24-19)27-16-6-7-17(22-2)18(9-16)23-3/h4-14H,1H3;4-10,12H,1H3.
What are the key properties of 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile?
5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile has a molecular weight of 755.75 g/mol, XLogP of 12.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile is sourced from PubChem (CID 123329505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).