heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole

C95H100FN21O21 — CID 176532500

IUPACheptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole
SMILESCC(C)c1ccc(Oc2cn[nH]n2)cc1.CCC(CC)c1ccc(Oc2cn[nH]n2)cc1.CCCC(C)c1ccc(Oc2cn[nH]n2)cc1.Cc1cc(-c2ccc(Oc3cn[nH]n3)cc2)ccc1F.Cc1cccc(Oc2cn[nH]n2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.c1cc(Oc2cn[nH]n2)cc(C2CCCC2)c1.c1cc(Oc2cn[nH]n2)cc(C2CCCCC2)c1
InChIInChI=1S/C15H12FN3O.C14H17N3O.C13H15N3O.2C13H17N3O.C11H13N3O.C9H9N3O.7CO2/c1-10-8-12(4-7-14(10)16)11-2-5-13(6-3-11)20-15-9-17-19-18-15;1-2-5-11(6-3-1)12-7-4-8-13(9-12)18-14-10-15-17-16-14;1-2-5-10(4-1)11-6-3-7-12(8-11)17-13-9-14-16-15-13;1-3-4-10(2)11-5-7-12(8-6-11)17-13-9-14-16-15-13;1-3-10(4-2)11-5-7-12(8-6-11)17-13-9-14-16-15-13;1-8(2)9-3-5-10(6-4-9)15-11-7-12-14-13-11;1-7-3-2-4-8(5-7)13-9-6-10-12-11-9;7*2-1-3/h2-9H,1H3,(H,17,18,19);4,7-11H,1-3,5-6H2,(H,15,16,17);3,6-10H,1-2,4-5H2,(H,14,15,16);2*5-10H,3-4H2,1-2H3,(H,14,15,16);3-8H,1-2H3,(H,12,13,14);2-6H,1H3,(H,10,11,12);;;;;;;
InChIKeyYSJSDAGJJYWQIE-UHFFFAOYSA-N
MW1890.97 g/mol
LogP18.15
Rot. Bonds24

About heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole

heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole (PubChem CID 176532500) has the molecular formula C95H100FN21O21 and a molecular weight of 1890.97 g/mol. Its IUPAC name is heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole.

Molecular Properties

Compound Nameheptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole
PubChem CID176532500
Molecular FormulaC95H100FN21O21
Molecular Weight1890.97 g/mol
Exact Mass1889.74
IUPAC Nameheptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole
SMILESCC(C)c1ccc(Oc2cn[nH]n2)cc1.CCC(CC)c1ccc(Oc2cn[nH]n2)cc1.CCCC(C)c1ccc(Oc2cn[nH]n2)cc1.Cc1cc(-c2ccc(Oc3cn[nH]n3)cc2)ccc1F.Cc1cccc(Oc2cn[nH]n2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.c1cc(Oc2cn[nH]n2)cc(C2CCCC2)c1.c1cc(Oc2cn[nH]n2)cc(C2CCCCC2)c1
InChIInChI=1S/C15H12FN3O.C14H17N3O.C13H15N3O.2C13H17N3O.C11H13N3O.C9H9N3O.7CO2/c1-10-8-12(4-7-14(10)16)11-2-5-13(6-3-11)20-15-9-17-19-18-15;1-2-5-11(6-3-1)12-7-4-8-13(9-12)18-14-10-15-17-16-14;1-2-5-10(4-1)11-6-3-7-12(8-11)17-13-9-14-16-15-13;1-3-4-10(2)11-5-7-12(8-6-11)17-13-9-14-16-15-13;1-3-10(4-2)11-5-7-12(8-6-11)17-13-9-14-16-15-13;1-8(2)9-3-5-10(6-4-9)15-11-7-12-14-13-11;1-7-3-2-4-8(5-7)13-9-6-10-12-11-9;7*2-1-3/h2-9H,1H3,(H,17,18,19);4,7-11H,1-3,5-6H2,(H,15,16,17);3,6-10H,1-2,4-5H2,(H,14,15,16);2*5-10H,3-4H2,1-2H3,(H,14,15,16);3-8H,1-2H3,(H,12,13,14);2-6H,1H3,(H,10,11,12);;;;;;;
InChIKeyYSJSDAGJJYWQIE-UHFFFAOYSA-N
XLogP18.15
TPSA594.58 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds24
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001890.97
LogP ≤ 518.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Analyze heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole?
The IUPAC name of heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole (CID 176532500) is heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole.
What is the SMILES notation for heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole?
The canonical SMILES for heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole is CC(C)c1ccc(Oc2cn[nH]n2)cc1.CCC(CC)c1ccc(Oc2cn[nH]n2)cc1.CCCC(C)c1ccc(Oc2cn[nH]n2)cc1.Cc1cc(-c2ccc(Oc3cn[nH]n3)cc2)ccc1F.Cc1cccc(Oc2cn[nH]n2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.c1cc(Oc2cn[nH]n2)cc(C2CCCC2)c1.c1cc(Oc2cn[nH]n2)cc(C2CCCCC2)c1.
What is the InChIKey of heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole?
The InChIKey is YSJSDAGJJYWQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O.C14H17N3O.C13H15N3O.2C13H17N3O.C11H13N3O.C9H9N3O.7CO2/c1-10-8-12(4-7-14(10)16)11-2-5-13(6-3-11)20-15-9-17-19-18-15;1-2-5-11(6-3-1)12-7-4-8-13(9-12)18-14-10-15-17-16-14;1-2-5-10(4-1)11-6-3-7-12(8-11)17-13-9-14-16-15-13;1-3-4-10(2)11-5-7-12(8-6-11)17-13-9-14-16-15-13;1-3-10(4-2)11-5-7-12(8-6-11)17-13-9-14-16-15-13;1-8(2)9-3-5-10(6-4-9)15-11-7-12-14-13-11;1-7-3-2-4-8(5-7)13-9-6-10-12-11-9;7*2-1-3/h2-9H,1H3,(H,17,18,19);4,7-11H,1-3,5-6H2,(H,15,16,17);3,6-10H,1-2,4-5H2,(H,14,15,16);2*5-10H,3-4H2,1-2H3,(H,14,15,16);3-8H,1-2H3,(H,12,13,14);2-6H,1H3,(H,10,11,12);;;;;;;.
What are the key properties of heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole?
heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole has a molecular weight of 1890.97 g/mol, XLogP of 18.15, 24 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(carbon dioxide);4-(3-cyclohexylphenoxy)-2H-triazole;4-(3-cyclopentylphenoxy)-2H-triazole;4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole;4-(3-methylphenoxy)-2H-triazole;4-(4-pentan-2-ylphenoxy)-2H-triazole;4-(4-pentan-3-ylphenoxy)-2H-triazole;4-(4-propan-2-ylphenoxy)-2H-triazole is sourced from PubChem (CID 176532500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).