2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

C88H127N9OS — CID 158026799

IUPAC2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc(C)ncn1.Cc1cc2ccccc2c(C)n1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1
InChIInChI=1S/C16H14.2C11H11N.C10H10N2.C6H9N3.C6H8N2.C6H8O.C6H8S.8C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-6(2)8-4-7-5;2*1-5-3-4-6(2)7-5;8*1-2/h3-10H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;1-3H3;3-4H,1-2H3;2*3-4H,1-2H3;8*1-2H3
InChIKeyFGRVNKCSSVKCCL-UHFFFAOYSA-N
MW1359.11 g/mol
LogP26.92
Rot. Bonds

About 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 158026799) has the molecular formula C88H127N9OS and a molecular weight of 1359.11 g/mol. Its IUPAC name is 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

Compound Name2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
PubChem CID158026799
Molecular FormulaC88H127N9OS
Molecular Weight1359.11 g/mol
Exact Mass1357.99
IUPAC Name2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc(C)ncn1.Cc1cc2ccccc2c(C)n1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1
InChIInChI=1S/C16H14.2C11H11N.C10H10N2.C6H9N3.C6H8N2.C6H8O.C6H8S.8C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-6(2)8-4-7-5;2*1-5-3-4-6(2)7-5;8*1-2/h3-10H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;1-3H3;3-4H,1-2H3;2*3-4H,1-2H3;8*1-2H3
InChIKeyFGRVNKCSSVKCCL-UHFFFAOYSA-N
XLogP26.92
TPSA129.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.11
LogP ≤ 526.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;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-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
6-[3-Dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086295
6-[3-Dibenzofuran-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086296
6-[3-(1,2-Dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086297
6-[3-Dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129134455
6-[3-Dibenzofuran-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129134466
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
2-(3-Dibenzofuran-2-yldibenzothiophen-1-yl)-4-phenylquinazoline
CID 134594932

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The IUPAC name of 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (CID 158026799) is 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.
What is the SMILES notation for 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The canonical SMILES for 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc(C)ncn1.Cc1cc2ccccc2c(C)n1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1.
What is the InChIKey of 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The InChIKey is FGRVNKCSSVKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.2C11H11N.C10H10N2.C6H9N3.C6H8N2.C6H8O.C6H8S.8C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-6(2)8-4-7-5;2*1-5-3-4-6(2)7-5;8*1-2/h3-10H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;1-3H3;3-4H,1-2H3;2*3-4H,1-2H3;8*1-2H3.
What are the key properties of 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 1359.11 g/mol, XLogP of 26.92, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 158026799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).