tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine

C129H98N14O14 — CID 160727366

IUPACtetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine
SMILESCc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(Nc2nncn2-c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIInChI=1S/4C26H20N2O3.C25H18N6O2/c4*1-17-6-8-18(9-7-17)14-20(29)15-19-10-11-21-22(16-19)28-26(24-5-3-13-31-24)25(27-21)23-4-2-12-30-23;1-16-6-8-17(9-7-16)27-25-30-26-15-31(25)18-10-11-19-20(14-18)29-24(22-5-3-13-33-22)23(28-19)21-4-2-12-32-21/h4*2-13,16H,14-15H2,1H3;2-15H,1H3,(H,27,30)
InChIKeyRTWRKHNEQBMPQM-UHFFFAOYSA-N
MW2068.29 g/mol
LogP29.03
Rot. Bonds29

About tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine

tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine (PubChem CID 160727366) has the molecular formula C129H98N14O14 and a molecular weight of 2068.29 g/mol. Its IUPAC name is tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Nametetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine
PubChem CID160727366
Molecular FormulaC129H98N14O14
Molecular Weight2068.29 g/mol
Exact Mass2066.74
IUPAC Nametetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine
SMILESCc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(Nc2nncn2-c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIInChI=1S/4C26H20N2O3.C25H18N6O2/c4*1-17-6-8-18(9-7-17)14-20(29)15-19-10-11-21-22(16-19)28-26(24-5-3-13-31-24)25(27-21)23-4-2-12-30-23;1-16-6-8-17(9-7-16)27-25-30-26-15-31(25)18-10-11-19-20(14-18)29-24(22-5-3-13-33-22)23(28-19)21-4-2-12-32-21/h4*2-13,16H,14-15H2,1H3;2-15H,1H3,(H,27,30)
InChIKeyRTWRKHNEQBMPQM-UHFFFAOYSA-N
XLogP29.03
TPSA371.32 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002068.29
LogP ≤ 529.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

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Related Compounds

4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine
CID 89879564
2,3-bis(furan-2-yl)-6-[(4-methylphenyl)sulfonylmethyl]quinoxaline;1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propane-2-thione;1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one;4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine;6-[[4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-bis(furan-2-yl)quinoxaline;1-[7-ethyl-2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one;1-[8-ethyl-2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one
CID 159213564
2,3-bis(furan-2-yl)-6-[(4-methylphenyl)sulfonylmethyl]quinoxaline;1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(2-bromophenyl)propan-2-one;1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(3-methylphenyl)propan-2-one;1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one;4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine;6-[[4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-bis(furan-2-yl)quinoxaline
CID 159216979
1-[2,3-Bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one;6-[[4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-bis(furan-2-yl)quinoxaline;1-[5-ethyl-2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one;1-[7-ethyl-2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one;1-[8-ethyl-2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one
CID 159258082
1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one;4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine;6-[[4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-bis(furan-2-yl)quinoxaline
CID 159893069
5,6-Bis(furan-2-yl)-3-pyridin-2-yl-1,2,4-triazine;4,7-diphenyl-1,10-phenanthroline;2,3-dipyridin-2-ylpyrazine;2-(1,8-naphthyridin-2-yl)-1,8-naphthyridine;2-pyrimidin-5-ylpyrimidine
CID 161154153
1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(2-bromophenyl)propan-2-one;1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(3-methylphenyl)propan-2-one;tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine
CID 161774876

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine (CID 160727366) is tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine is Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(CC(=O)Cc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.Cc1ccc(Nc2nncn2-c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1.
What is the InChIKey of tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine?
The InChIKey is RTWRKHNEQBMPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C26H20N2O3.C25H18N6O2/c4*1-17-6-8-18(9-7-17)14-20(29)15-19-10-11-21-22(16-19)28-26(24-5-3-13-31-24)25(27-21)23-4-2-12-30-23;1-16-6-8-17(9-7-16)27-25-30-26-15-31(25)18-10-11-19-20(14-18)29-24(22-5-3-13-33-22)23(28-19)21-4-2-12-32-21/h4*2-13,16H,14-15H2,1H3;2-15H,1H3,(H,27,30).
What are the key properties of tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine?
tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine has a molecular weight of 2068.29 g/mol, XLogP of 29.03, 29 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-methylphenyl)propan-2-one);4-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-N-(4-methylphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 160727366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).