1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine

C84H84N4O2S2 — CID 159326317

IUPAC1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine
SMILESCc1cc(C)c2c(c1)oc1ccccc12.Cc1cc(C)c2c(c1)sc1ccccc12.Cc1cc(C)c2oc3ccccc3c2c1.Cc1cc(C)c2sc3ccccc3c2c1.Cc1ccc(C)nc1.Cc1cccc(C)n1.Cc1ccnc(C)c1.Cc1cncc(C)c1
InChIInChI=1S/2C14H12O.2C14H12S.4C7H9N/c1-9-7-10(2)14-12(8-9)11-5-3-4-6-13(11)15-14;1-9-7-10(2)14-11-5-3-4-6-12(11)15-13(14)8-9;1-9-7-10(2)14-12(8-9)11-5-3-4-6-13(11)15-14;1-9-7-10(2)14-11-5-3-4-6-12(11)15-13(14)8-9;1-6-3-7(2)5-8-4-6;1-6-3-4-8-7(2)5-6;1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6/h4*3-8H,1-2H3;4*3-5H,1-2H3
InChIKeyLEKGHCWCADJCBP-UHFFFAOYSA-N
MW1245.76 g/mol
LogP24.54
Rot. Bonds

About 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine

1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine (PubChem CID 159326317) has the molecular formula C84H84N4O2S2 and a molecular weight of 1245.76 g/mol. Its IUPAC name is 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine.

Molecular Properties

Compound Name1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine
PubChem CID159326317
Molecular FormulaC84H84N4O2S2
Molecular Weight1245.76 g/mol
Exact Mass1244.60
IUPAC Name1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine
SMILESCc1cc(C)c2c(c1)oc1ccccc12.Cc1cc(C)c2c(c1)sc1ccccc12.Cc1cc(C)c2oc3ccccc3c2c1.Cc1cc(C)c2sc3ccccc3c2c1.Cc1ccc(C)nc1.Cc1cccc(C)n1.Cc1ccnc(C)c1.Cc1cncc(C)c1
InChIInChI=1S/2C14H12O.2C14H12S.4C7H9N/c1-9-7-10(2)14-12(8-9)11-5-3-4-6-13(11)15-14;1-9-7-10(2)14-11-5-3-4-6-12(11)15-13(14)8-9;1-9-7-10(2)14-12(8-9)11-5-3-4-6-13(11)15-14;1-9-7-10(2)14-11-5-3-4-6-12(11)15-13(14)8-9;1-6-3-7(2)5-8-4-6;1-6-3-4-8-7(2)5-6;1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6/h4*3-8H,1-2H3;4*3-5H,1-2H3
InChIKeyLEKGHCWCADJCBP-UHFFFAOYSA-N
XLogP24.54
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.76
LogP ≤ 524.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine with MolForge

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Related Compounds

1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 159683586
bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
1-methyldibenzofuran;2-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;bis(4-methyldibenzothiophene);toluene
CID 165090146
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-N-(4-methylphenyl)-4-N-naphthalen-1-yl-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine;1-N-(4-methylphenyl)-1-N,4-N,4-N-trinaphthalen-2-ylbenzene-1,4-diamine
CID 158687855
12,24-dimethyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 144723714
1-methyl-[1]benzothiolo[3,2-c]pyridine;3-methyl-[1]benzothiolo[3,2-c]pyridine;4-methyl-[1]benzothiolo[3,2-c]pyridine;6-methyl-[1]benzothiolo[3,2-c]pyridine;7-methyl-[1]benzothiolo[3,2-c]pyridine;8-methyl-[1]benzothiolo[3,2-c]pyridine;9-methyl-[1]benzothiolo[3,2-c]pyridine
CID 159558502
3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene
CID 158033812
1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran
CID 158243493
1-methyldibenzothiophene;2-(8-methyldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine;2-methyl-8-phenyldibenzofuran;7-methyl-2-phenyldibenzofuran;2-methyl-8-phenyldibenzothiophene;7-methyl-2-phenyldibenzothiophene
CID 158508614
1,8-dimethyldibenzofuran;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;1,8-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;2,7-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;1-methyl-2-(2-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480425
methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
CID 159275379
4-dibenzofuran-2-yl-2-methylquinazoline;4-dibenzothiophen-2-yl-2-methylquinazoline;2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;2-methyl-4,6-dipyridin-2-yl-1,3,5-triazine;2-methyl-4,6-dipyridin-3-yl-1,3,5-triazine;2-methyl-4,6-dipyridin-4-yl-1,3,5-triazine;8-methylnaphtho[2,1-b][1]benzofuran;10-methylnaphtho[2,1-b][1]benzofuran;8-methylnaphtho[2,1-b][1]benzothiole;10-methylnaphtho[2,1-b][1]benzothiole
CID 161081610

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine?
The IUPAC name of 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine (CID 159326317) is 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine.
What is the SMILES notation for 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine?
The canonical SMILES for 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine is Cc1cc(C)c2c(c1)oc1ccccc12.Cc1cc(C)c2c(c1)sc1ccccc12.Cc1cc(C)c2oc3ccccc3c2c1.Cc1cc(C)c2sc3ccccc3c2c1.Cc1ccc(C)nc1.Cc1cccc(C)n1.Cc1ccnc(C)c1.Cc1cncc(C)c1.
What is the InChIKey of 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine?
The InChIKey is LEKGHCWCADJCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O.2C14H12S.4C7H9N/c1-9-7-10(2)14-12(8-9)11-5-3-4-6-13(11)15-14;1-9-7-10(2)14-11-5-3-4-6-12(11)15-13(14)8-9;1-9-7-10(2)14-12(8-9)11-5-3-4-6-13(11)15-14;1-9-7-10(2)14-11-5-3-4-6-12(11)15-13(14)8-9;1-6-3-7(2)5-8-4-6;1-6-3-4-8-7(2)5-6;1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6/h4*3-8H,1-2H3;4*3-5H,1-2H3.
What are the key properties of 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine?
1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine has a molecular weight of 1245.76 g/mol, XLogP of 24.54, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyldibenzofuran;2,4-dimethyldibenzofuran;1,3-dimethyldibenzothiophene;2,4-dimethyldibenzothiophene;2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;3,5-dimethylpyridine is sourced from PubChem (CID 159326317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).