hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole)

C94H72ClFN18O18 — CID 176534631

About hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole)

hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole) (PubChem CID 176534631) has the molecular formula C94H72ClFN18O18 and a molecular weight of 1796.17 g/mol. Its IUPAC name is hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole).

Molecular Properties

• Compound Name: hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole)
• PubChem CID: 176534631
• Molecular Formula: C94H72ClFN18O18
• Molecular Weight: 1796.17 g/mol
• Exact Mass: 1794.49
• IUPAC Name: hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole)
• SMILES: Cc1ccc(-c2ccc(Oc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(Oc3cn[nH]n3)cc2)cc1.Cc1cccc(-c2ccc(Oc3cn[nH]n3)cc2)c1.Cc1ccccc1-c1ccc(Oc2cn[nH]n2)cc1.Clc1ccccc1-c1ccc(Oc2cn[nH]n2)cc1.Fc1cccc(-c2ccc(Oc3cn[nH]n3)cc2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/4C15H13N3O.C14H10ClN3O.C14H10FN3O.6CO2/c2*1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)19-15-10-16-18-17-15;1-11-3-2-4-13(9-11)12-5-7-14(8-6-12)19-15-10-16-18-17-15;1-11-4-2-3-5-14(11)12-6-8-13(9-7-12)19-15-10-16-18-17-15;15-13-4-2-1-3-12(13)10-5-7-11(8-6-10)19-14-9-16-18-17-14;15-12-3-1-2-11(8-12)10-4-6-13(7-5-10)19-14-9-16-18-17-14;6*2-1-3/h4*2-10H,1H3,(H,16,17,18);2*1-9H,(H,16,17,18)
• InChIKey: ROVRIGMUDFWVFO-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 509.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.17
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole)?

The IUPAC name of hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole) (CID 176534631) is hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole).

What is the SMILES notation for hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole)?

The canonical SMILES for hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole) is Cc1ccc(-c2ccc(Oc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(Oc3cn[nH]n3)cc2)cc1.Cc1cccc(-c2ccc(Oc3cn[nH]n3)cc2)c1.Cc1ccccc1-c1ccc(Oc2cn[nH]n2)cc1.Clc1ccccc1-c1ccc(Oc2cn[nH]n2)cc1.Fc1cccc(-c2ccc(Oc3cn[nH]n3)cc2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole)?

The InChIKey is ROVRIGMUDFWVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H13N3O.C14H10ClN3O.C14H10FN3O.6CO2/c2*1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)19-15-10-16-18-17-15;1-11-3-2-4-13(9-11)12-5-7-14(8-6-12)19-15-10-16-18-17-15;1-11-4-2-3-5-14(11)12-6-8-13(9-7-12)19-15-10-16-18-17-15;15-13-4-2-1-3-12(13)10-5-7-11(8-6-10)19-14-9-16-18-17-14;15-12-3-1-2-11(8-12)10-4-6-13(7-5-10)19-14-9-16-18-17-14;6*2-1-3/h4*2-10H,1H3,(H,16,17,18);2*1-9H,(H,16,17,18);;;;;;.

What are the key properties of hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole)?

hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole) has a molecular weight of 1796.17 g/mol, XLogP of 18.11, 18 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(carbon dioxide);4-[4-(2-chlorophenyl)phenoxy]-2H-triazole;4-[4-(3-fluorophenyl)phenoxy]-2H-triazole;4-[4-(2-methylphenyl)phenoxy]-2H-triazole;4-[4-(3-methylphenyl)phenoxy]-2H-triazole;bis(4-[4-(4-methylphenyl)phenoxy]-2H-triazole) is sourced from PubChem (CID 176534631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).