2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

C86H135N13OS — CID 157428980

IUPAC2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)ncn1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccnc(C)n1.Cc1ccnc(C)n1.Cc1cncc(C)n1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1
InChIInChI=1S/C16H14.C10H10N2.C6H9N3.4C6H8N2.C6H8O.C6H8S.9C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-7-4-6(2)8-5;1-5-3-6(2)8-4-7-5;2*1-5-3-4-7-6(2)8-5;2*1-5-3-4-6(2)7-5;9*1-2/h3-10H,1-2H3;3-6H,1-2H3;1-3H3;4*3-4H,1-2H3;2*3-4H,1-2H3;9*1-2H3
InChIKeyBQHMHDVDDVHWTG-UHFFFAOYSA-N
MW1399.18 g/mol
LogP25.52
Rot. Bonds

About 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 157428980) has the molecular formula C86H135N13OS and a molecular weight of 1399.18 g/mol. Its IUPAC name is 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

Compound Name2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
PubChem CID157428980
Molecular FormulaC86H135N13OS
Molecular Weight1399.18 g/mol
Exact Mass1398.06
IUPAC Name2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)ncn1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccnc(C)n1.Cc1ccnc(C)n1.Cc1cncc(C)n1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1
InChIInChI=1S/C16H14.C10H10N2.C6H9N3.4C6H8N2.C6H8O.C6H8S.9C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-7-4-6(2)8-5;1-5-3-6(2)8-4-7-5;2*1-5-3-4-7-6(2)8-5;2*1-5-3-4-6(2)7-5;9*1-2/h3-10H,1-2H3;3-6H,1-2H3;1-3H3;4*3-4H,1-2H3;2*3-4H,1-2H3;9*1-2H3
InChIKeyBQHMHDVDDVHWTG-UHFFFAOYSA-N
XLogP25.52
TPSA180.71 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.18
LogP ≤ 525.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine with MolForge

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Related Compounds

5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,12,17(22),18,20-nonaene;N-phenyl-1-(3-pyridin-2-ylphenyl)ethanimine;N-phenyl-1-(3-pyridin-2-ylphenyl)methanimine;N-phenyl-1-(5-pyridin-2-ylthiophen-3-yl)methanimine;9-pyridin-2-yl-5,6-dihydrobenzo[h]quinoline;2-(4-pyridin-2-ylfuran-2-yl)pyridine;2-(3-pyridin-2-ylphenyl)pyridine;2-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]pyrimidine
CID 157645742
2,5-Dimethylfuran;2,3-dimethylpyrazine;2,5-dimethylpyrazine;2,6-dimethylpyrazine;3,4-dimethylpyridazine;3,5-dimethylpyridazine;3,6-dimethylpyridazine;4,5-dimethylpyridazine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;4,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,5-dimethylthiophene;2,4-dimethyl-1,3,5-triazine;2,5-dimethyl-1-(trifluoromethyl)pyrrole;2,3,4,5,6-pentamethylpyridine;2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;2,3,4,5-tetramethylpyridine;2,4,5,6-tetramethylpyrimidine;2,3,5-trimethylpyrazine;3,4,5-trimethylpyridazine;3,4,6-trimethylpyridazine;2,4,5-trimethylpyrimidine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
CID 158067061
2,6-Difluoro-4-methylpyridine;3,5-difluoro-4-methylpyridine;2,4-difluoro-6-methyl-1,3,5-triazine;2-fluoro-1,5-dimethylphosphole;2-fluoro-1,5-dimethylpyrrole;2-fluoro-5-methylfuran;2-fluoro-5-methylpyrazine;3-fluoro-6-methylpyridazine;2-fluoro-3-methylpyridine;2-fluoro-4-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;3-fluoro-2-methylpyridine;3-fluoro-4-methylpyridine;3-fluoro-5-methylpyridine;4-fluoro-2-methylpyridine;4-fluoro-3-methylpyridine;5-fluoro-2-methylpyridine;2-fluoro-5-methylpyrimidine;5-fluoro-2-methylpyrimidine;2-fluoro-8-methylquinoline;3-fluoro-8-methylquinoline;4-fluoro-8-methylquinoline;5-fluoro-8-methylquinoline;6-fluoro-8-methylquinoline;7-fluoro-8-methylquinoline;2-fluoro-5-methylthiophene;2-fluoro-1,1,5-trimethylsilole;2-methyl-5-(trifluoromethyl)pyridine;2,3,5,6-tetrafluoro-4-methylpyridine
CID 159180345
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118446292
2-Dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyrimidine
CID 118477913
5-[6-(6-Dibenzofuran-4-yl-3-pyridinyl)naphthalen-2-yl]-2-dibenzothiophen-4-ylpyrimidine
CID 118477915
5-[5-(6-Dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine
CID 118477967
5-[6-(6-Dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-dibenzothiophen-4-ylpyrimidine
CID 118477997
4-(6-Dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 134399095
4-(4-Dibenzofuran-2-ylphenyl)-9-[3-[3-(9-dibenzothiophen-2-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)phenyl]phenyl]-2,7-diphenylpyrido[3,2-h]quinazoline
CID 134411608
5-[6-(6-Dibenzofuran-4-yl-3-pyridinyl)naphthalen-1-yl]-2-(8,9-dihydrodibenzothiophen-4-yl)pyrimidine
CID 137383712
2-Naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 138519815

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The IUPAC name of 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (CID 157428980) is 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.
What is the SMILES notation for 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The canonical SMILES for 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)ncn1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccnc(C)n1.Cc1ccnc(C)n1.Cc1cncc(C)n1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1.
What is the InChIKey of 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The InChIKey is BQHMHDVDDVHWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.C10H10N2.C6H9N3.4C6H8N2.C6H8O.C6H8S.9C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-7-4-6(2)8-5;1-5-3-6(2)8-4-7-5;2*1-5-3-4-7-6(2)8-5;2*1-5-3-4-6(2)7-5;9*1-2/h3-10H,1-2H3;3-6H,1-2H3;1-3H3;4*3-4H,1-2H3;2*3-4H,1-2H3;9*1-2H3.
What are the key properties of 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 1399.18 g/mol, XLogP of 25.52, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 157428980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).