1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine

C95H106N10 — CID 159524624

IUPAC1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine
SMILESCc1cc(C)c(C)c(C)n1.Cc1cc(C)c2ccccc2n1.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)n1.Cc1cc2ccccc2c(C)n1.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.Cc1nc(C)c2ccccc2c1C.Cc1nnc(C)c(C)c1C
InChIInChI=1S/C21H14.C12H13N.2C11H11N.C9H13N.C8H12N2.2C8H11N.C7H10N2/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-8-9(2)13-10(3)12-7-5-4-6-11(8)12;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;1-6-5-7(2)10-9(4)8(6)3;1-5-6(2)8(4)10-9-7(5)3;2*1-6-4-7(2)9-8(3)5-6;1-5-4-6(2)9-7(3)8-5/h2-12H,1H3;4-7H,1-3H3;2*3-7H,1-2H3;5H,1-4H3;1-4H3;2*4-5H,1-3H3;4H,1-3H3
InChIKeyMCFRRDCBMCFOLM-UHFFFAOYSA-N
MW1387.96 g/mol
LogP24.35
Rot. Bonds

About 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine

1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine (PubChem CID 159524624) has the molecular formula C95H106N10 and a molecular weight of 1387.96 g/mol. Its IUPAC name is 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine.

Molecular Properties

Compound Name1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine
PubChem CID159524624
Molecular FormulaC95H106N10
Molecular Weight1387.96 g/mol
Exact Mass1386.86
IUPAC Name1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine
SMILESCc1cc(C)c(C)c(C)n1.Cc1cc(C)c2ccccc2n1.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)n1.Cc1cc2ccccc2c(C)n1.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.Cc1nc(C)c2ccccc2c1C.Cc1nnc(C)c(C)c1C
InChIInChI=1S/C21H14.C12H13N.2C11H11N.C9H13N.C8H12N2.2C8H11N.C7H10N2/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-8-9(2)13-10(3)12-7-5-4-6-11(8)12;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;1-6-5-7(2)10-9(4)8(6)3;1-5-6(2)8(4)10-9-7(5)3;2*1-6-4-7(2)9-8(3)5-6;1-5-4-6(2)9-7(3)8-5/h2-12H,1H3;4-7H,1-3H3;2*3-7H,1-2H3;5H,1-4H3;1-4H3;2*4-5H,1-3H3;4H,1-3H3
InChIKeyMCFRRDCBMCFOLM-UHFFFAOYSA-N
XLogP24.35
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.96
LogP ≤ 524.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine?
The IUPAC name of 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine (CID 159524624) is 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine.
What is the SMILES notation for 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine?
The canonical SMILES for 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine is Cc1cc(C)c(C)c(C)n1.Cc1cc(C)c2ccccc2n1.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)n1.Cc1cc2ccccc2c(C)n1.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.Cc1nc(C)c2ccccc2c1C.Cc1nnc(C)c(C)c1C.
What is the InChIKey of 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine?
The InChIKey is MCFRRDCBMCFOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14.C12H13N.2C11H11N.C9H13N.C8H12N2.2C8H11N.C7H10N2/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-8-9(2)13-10(3)12-7-5-4-6-11(8)12;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;1-6-5-7(2)10-9(4)8(6)3;1-5-6(2)8(4)10-9-7(5)3;2*1-6-4-7(2)9-8(3)5-6;1-5-4-6(2)9-7(3)8-5/h2-12H,1H3;4-7H,1-3H3;2*3-7H,1-2H3;5H,1-4H3;1-4H3;2*4-5H,1-3H3;4H,1-3H3.
What are the key properties of 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine?
1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine has a molecular weight of 1387.96 g/mol, XLogP of 24.35, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine is sourced from PubChem (CID 159524624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).