5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole

C36H34CuIN6O4 — CID 161164698

IUPAC5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole
SMILESC#Cc1ccccc1.[Cu]I.[N-]=[N+]=NC1COC(c2ccccc2)OC1.c1ccc(-c2cn(C3COC(c4ccccc4)OC3)nn2)cc1
InChIInChI=1S/C18H17N3O2.C10H11N3O2.C8H6.Cu.HI/c1-3-7-14(8-4-1)17-11-21(20-19-17)16-12-22-18(23-13-16)15-9-5-2-6-10-15;11-13-12-9-6-14-10(15-7-9)8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;;/h1-11,16,18H,12-13H2;1-5,9-10H,6-7H2;1,3-7H;;1H/q;;;+1;/p-1
InChIKeyUQJJBINDDHFDCI-UHFFFAOYSA-M
MW805.16 g/mol
LogP8.19
Rot. Bonds5

About 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole

5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole (PubChem CID 161164698) has the molecular formula C36H34CuIN6O4 and a molecular weight of 805.16 g/mol. Its IUPAC name is 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole.

Molecular Properties

Compound Name5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole
PubChem CID161164698
Molecular FormulaC36H34CuIN6O4
Molecular Weight805.16 g/mol
Exact Mass804.10
IUPAC Name5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole
SMILESC#Cc1ccccc1.[Cu]I.[N-]=[N+]=NC1COC(c2ccccc2)OC1.c1ccc(-c2cn(C3COC(c4ccccc4)OC3)nn2)cc1
InChIInChI=1S/C18H17N3O2.C10H11N3O2.C8H6.Cu.HI/c1-3-7-14(8-4-1)17-11-21(20-19-17)16-12-22-18(23-13-16)15-9-5-2-6-10-15;11-13-12-9-6-14-10(15-7-9)8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;;/h1-11,16,18H,12-13H2;1-5,9-10H,6-7H2;1,3-7H;;1H/q;;;+1;/p-1
InChIKeyUQJJBINDDHFDCI-UHFFFAOYSA-M
XLogP8.19
TPSA116.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.16
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-Phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)-4-(3,4,5-trifluorophenyl)triazole
CID 138555116
3,5-Bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol
CID 154649745
1-[6,8-Bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,4-dioxaspiro[2.5]octan-7-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 155005697
1-[(5S,7R,8R,9S,10R)-3-methyl-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 166457145
1-[(5S,7R,8R,9S,10R)-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 166457266
1-[(2S,3R,4S,5R,6R)-2-ethenyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 166457277
(3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-ol
CID 166457278
1-[(2R,3R,4S,5R,6S)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-9-en-4-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 166457285
1-[(2S,3R,4S,5R,6R)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxy-2-prop-2-enyloxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 166457313
1-[(2S,3R,4S,5R,6R)-2-ethenyl-2-(2-methylprop-2-enoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 166457334
1-[(5R,7R,8R,9S,10R)-8,10-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-3-en-9-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 166457384
1-[(6R,8R,8aR)-7-methoxy-6-[(1R)-2-methoxy-1-phenylmethoxyethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(3,4,5-trifluorophenyl)triazole
CID 167424613

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole?
The IUPAC name of 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole (CID 161164698) is 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole.
What is the SMILES notation for 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole?
The canonical SMILES for 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole is C#Cc1ccccc1.[Cu]I.[N-]=[N+]=NC1COC(c2ccccc2)OC1.c1ccc(-c2cn(C3COC(c4ccccc4)OC3)nn2)cc1.
What is the InChIKey of 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole?
The InChIKey is UQJJBINDDHFDCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O2.C10H11N3O2.C8H6.Cu.HI/c1-3-7-14(8-4-1)17-11-21(20-19-17)16-12-22-18(23-13-16)15-9-5-2-6-10-15;11-13-12-9-6-14-10(15-7-9)8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;;/h1-11,16,18H,12-13H2;1-5,9-10H,6-7H2;1,3-7H;;1H/q;;;+1;/p-1.
What are the key properties of 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole?
5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole has a molecular weight of 805.16 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-phenyl-1,3-dioxane;ethynylbenzene;iodocopper;4-phenyl-1-(2-phenyl-1,3-dioxan-5-yl)triazole is sourced from PubChem (CID 161164698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).