4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium

C82H76N9O4+3 — CID 161305429

IUPAC4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
SMILESCc1cc2c(oc3ccccc32)c(C)c1-[n+]1cnn(C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1ccccc1-c1n(C)nc[n+]1-c1c(C(C)C)cc2c(oc3ccccc32)c1C(C)C.Cc1ccccc1-c1n(C)nc[n+]1-c1c(C)cc2c(oc3ccccc32)c1C
InChIInChI=1S/C30H24N3O2.C28H30N3O.C24H22N3O/c1-17-13-14-22-20-9-5-7-11-24(20)35-29(22)26(17)30-32(4)31-16-33(30)27-18(2)15-23-21-10-6-8-12-25(21)34-28(23)19(27)3;1-17(2)22-15-23-21-13-9-10-14-24(21)32-27(23)25(18(3)4)26(22)31-16-29-30(6)28(31)20-12-8-7-11-19(20)5;1-15-9-5-6-10-18(15)24-26(4)25-14-27(24)22-16(2)13-20-19-11-7-8-12-21(19)28-23(20)17(22)3/h5-16H,1-4H3;7-18H,1-6H3;5-14H,1-4H3/q3*+1
InChIKeyAGRFNSGZYICHKI-UHFFFAOYSA-N
MW1251.57 g/mol
LogP19.09
Rot. Bonds8

About 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium

4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium (PubChem CID 161305429) has the molecular formula C82H76N9O4+3 and a molecular weight of 1251.57 g/mol. Its IUPAC name is 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
PubChem CID161305429
Molecular FormulaC82H76N9O4+3
Molecular Weight1251.57 g/mol
Exact Mass1250.60
IUPAC Name4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
SMILESCc1cc2c(oc3ccccc32)c(C)c1-[n+]1cnn(C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1ccccc1-c1n(C)nc[n+]1-c1c(C(C)C)cc2c(oc3ccccc32)c1C(C)C.Cc1ccccc1-c1n(C)nc[n+]1-c1c(C)cc2c(oc3ccccc32)c1C
InChIInChI=1S/C30H24N3O2.C28H30N3O.C24H22N3O/c1-17-13-14-22-20-9-5-7-11-24(20)35-29(22)26(17)30-32(4)31-16-33(30)27-18(2)15-23-21-10-6-8-12-25(21)34-28(23)19(27)3;1-17(2)22-15-23-21-13-9-10-14-24(21)32-27(23)25(18(3)4)26(22)31-16-29-30(6)28(31)20-12-8-7-11-19(20)5;1-15-9-5-6-10-18(15)24-26(4)25-14-27(24)22-16(2)13-20-19-11-7-8-12-21(19)28-23(20)17(22)3/h5-16H,1-4H3;7-18H,1-6H3;5-14H,1-4H3/q3*+1
InChIKeyAGRFNSGZYICHKI-UHFFFAOYSA-N
XLogP19.09
TPSA117.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.57
LogP ≤ 519.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium with MolForge

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Related Compounds

4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-(2,6-dimethylphenyl)-1-methyl-5-(2-methylphenyl)-3-(trideuteriomethyl)-1,2,4-triazol-4-ium;4-(2,6-dimethyl-4-phenylphenyl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-methyl-5-(2-methylphenyl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium
CID 158847536
1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 158285578
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 160836811
2-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(3-methyldibenzofuran-4-yl)imidazol-1-ium
CID 140855388
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322340
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158080256
1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
CID 140940248
4-ethyl-3-methyl-2-propan-2-yldibenzofuran
CID 144782623
1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322370
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 158080257

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?
The IUPAC name of 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium (CID 161305429) is 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium is Cc1cc2c(oc3ccccc32)c(C)c1-[n+]1cnn(C)c1-c1c(C)ccc2c1oc1ccccc12.Cc1ccccc1-c1n(C)nc[n+]1-c1c(C(C)C)cc2c(oc3ccccc32)c1C(C)C.Cc1ccccc1-c1n(C)nc[n+]1-c1c(C)cc2c(oc3ccccc32)c1C.
What is the InChIKey of 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?
The InChIKey is AGRFNSGZYICHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N3O2.C28H30N3O.C24H22N3O/c1-17-13-14-22-20-9-5-7-11-24(20)35-29(22)26(17)30-32(4)31-16-33(30)27-18(2)15-23-21-10-6-8-12-25(21)34-28(23)19(27)3;1-17(2)22-15-23-21-13-9-10-14-24(21)32-27(23)25(18(3)4)26(22)31-16-29-30(6)28(31)20-12-8-7-11-19(20)5;1-15-9-5-6-10-18(15)24-26(4)25-14-27(24)22-16(2)13-20-19-11-7-8-12-21(19)28-23(20)17(22)3/h5-16H,1-4H3;7-18H,1-6H3;5-14H,1-4H3/q3*+1.
What are the key properties of 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium?
4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium has a molecular weight of 1251.57 g/mol, XLogP of 19.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;4-(2,4-dimethyldibenzofuran-3-yl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;4-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 161305429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).