3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline

C65H71N7 — CID 158410042

IUPAC3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline
SMILESCc1cc2ccccc2cc1C.Cc1cc2ccccc2nc1C.Cc1ccc2ccccc2c1C.Cc1cccnc1C.Cc1cncnc1C.Cc1cncnc1C.Cc1ncc2ccccc2c1C
InChIInChI=1S/2C12H12.2C11H11N.C7H9N.2C6H8N2/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-9(2)12-7-10-5-3-4-6-11(8)10;1-8-7-10-5-3-4-6-11(10)12-9(8)2;1-6-4-3-5-8-7(6)2;2*1-5-3-7-4-8-6(5)2/h2*3-8H,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3
InChIKeyGZEQAOPTGWOWTM-UHFFFAOYSA-N
MW950.33 g/mol
LogP16.50
Rot. Bonds

About 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline

3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline (PubChem CID 158410042) has the molecular formula C65H71N7 and a molecular weight of 950.33 g/mol. Its IUPAC name is 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline.

Molecular Properties

Compound Name3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline
PubChem CID158410042
Molecular FormulaC65H71N7
Molecular Weight950.33 g/mol
Exact Mass949.58
IUPAC Name3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline
SMILESCc1cc2ccccc2cc1C.Cc1cc2ccccc2nc1C.Cc1ccc2ccccc2c1C.Cc1cccnc1C.Cc1cncnc1C.Cc1cncnc1C.Cc1ncc2ccccc2c1C
InChIInChI=1S/2C12H12.2C11H11N.C7H9N.2C6H8N2/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-9(2)12-7-10-5-3-4-6-11(8)10;1-8-7-10-5-3-4-6-11(10)12-9(8)2;1-6-4-3-5-8-7(6)2;2*1-5-3-7-4-8-6(5)2/h2*3-8H,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3
InChIKeyGZEQAOPTGWOWTM-UHFFFAOYSA-N
XLogP16.50
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.33
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline?
The IUPAC name of 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline (CID 158410042) is 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline.
What is the SMILES notation for 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline?
The canonical SMILES for 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline is Cc1cc2ccccc2cc1C.Cc1cc2ccccc2nc1C.Cc1ccc2ccccc2c1C.Cc1cccnc1C.Cc1cncnc1C.Cc1cncnc1C.Cc1ncc2ccccc2c1C.
What is the InChIKey of 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline?
The InChIKey is GZEQAOPTGWOWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12.2C11H11N.C7H9N.2C6H8N2/c1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-9(2)12-7-10-5-3-4-6-11(8)10;1-8-7-10-5-3-4-6-11(10)12-9(8)2;1-6-4-3-5-8-7(6)2;2*1-5-3-7-4-8-6(5)2/h2*3-8H,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline?
3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline has a molecular weight of 950.33 g/mol, XLogP of 16.50, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylisoquinoline;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;bis(4,5-dimethylpyrimidine);2,3-dimethylquinoline is sourced from PubChem (CID 158410042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).