bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene

C68H68N4 — CID 167678375

IUPACbis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene
SMILESCc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cc(C)ncc2c1.Cc1cccc2c(C)cccc12.Cc1cccc2c(C)nccc12.Cc1cccc2c(C)nccc12
InChIInChI=1S/2C12H12.4C11H11N/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;2*1-8-3-4-10-6-9(2)12-7-11(10)5-8;2*1-8-4-3-5-11-9(2)12-7-6-10(8)11/h2*3-8H,1-2H3;4*3-7H,1-2H3
InChIKeyVDRPFOMTZBTXJG-UHFFFAOYSA-N
MW941.32 g/mol
LogP18.32
Rot. Bonds

About bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene

bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene (PubChem CID 167678375) has the molecular formula C68H68N4 and a molecular weight of 941.32 g/mol. Its IUPAC name is bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene.

Molecular Properties

Compound Namebis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene
PubChem CID167678375
Molecular FormulaC68H68N4
Molecular Weight941.32 g/mol
Exact Mass940.54
IUPAC Namebis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene
SMILESCc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cc(C)ncc2c1.Cc1cccc2c(C)cccc12.Cc1cccc2c(C)nccc12.Cc1cccc2c(C)nccc12
InChIInChI=1S/2C12H12.4C11H11N/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;2*1-8-3-4-10-6-9(2)12-7-11(10)5-8;2*1-8-4-3-5-11-9(2)12-7-6-10(8)11/h2*3-8H,1-2H3;4*3-7H,1-2H3
InChIKeyVDRPFOMTZBTXJG-UHFFFAOYSA-N
XLogP18.32
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.32
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene?
The IUPAC name of bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene (CID 167678375) is bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene.
What is the SMILES notation for bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene?
The canonical SMILES for bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene is Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cc(C)ncc2c1.Cc1cccc2c(C)cccc12.Cc1cccc2c(C)nccc12.Cc1cccc2c(C)nccc12.
What is the InChIKey of bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene?
The InChIKey is VDRPFOMTZBTXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12.4C11H11N/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;2*1-8-3-4-10-6-9(2)12-7-11(10)5-8;2*1-8-4-3-5-11-9(2)12-7-6-10(8)11/h2*3-8H,1-2H3;4*3-7H,1-2H3.
What are the key properties of bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene?
bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene has a molecular weight of 941.32 g/mol, XLogP of 18.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene is sourced from PubChem (CID 167678375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).