8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline

C28H29N — CID 156512323

IUPAC8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2ncc(C)c3ccc4cc(C5CCCCC5)ccc4c23)c1
InChIInChI=1S/C28H29N/c1-18-13-19(2)15-24(14-18)28-27-25(20(3)17-29-28)11-10-23-16-22(9-12-26(23)27)21-7-5-4-6-8-21/h9-17,21H,4-8H2,1-3H3
InChIKeyMJYPDOQUDZOOAF-UHFFFAOYSA-N
MW379.55 g/mol
LogP8.03
Rot. Bonds2

About 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline

8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline (PubChem CID 156512323) has the molecular formula C28H29N and a molecular weight of 379.55 g/mol. Its IUPAC name is 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline.

Molecular Properties

Compound Name8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
PubChem CID156512323
Molecular FormulaC28H29N
Molecular Weight379.55 g/mol
Exact Mass379.23
IUPAC Name8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
SMILESCc1cc(C)cc(-c2ncc(C)c3ccc4cc(C5CCCCC5)ccc4c23)c1
InChIInChI=1S/C28H29N/c1-18-13-19(2)15-24(14-18)28-27-25(20(3)17-29-28)11-10-23-16-22(9-12-26(23)27)21-7-5-4-6-8-21/h9-17,21H,4-8H2,1-3H3
InChIKeyMJYPDOQUDZOOAF-UHFFFAOYSA-N
XLogP8.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
CID 159294940
6-cyclohexyl-2-(3,5-dimethylphenyl)quinoline
CID 138464247
6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline
CID 155639325
2,6-dicyclopentylnaphthalene
CID 91354429
6-cyclohexyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258297
6-cyclohexylphthalazine
CID 21134758
2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium
CID 169055353
7-cyclopentyl-19-methyl-12-oxa-3-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 167210298
1-(3,5-dimethylphenyl)-8-(3,3,5,5-tetramethylcyclohexyl)naphtho[2,1-f]isoquinoline
CID 166015667
6-cyclopentyl-1-(3,5-dimethylphenyl)-7-methylbenzo[h]isoquinoline
CID 158883026
6-cyclopentyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258283
[3-cyclohexyl-5-(6-cyclopentylisoquinolin-1-yl)phenyl]methanamine
CID 175320635

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline?
The IUPAC name of 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline (CID 156512323) is 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline.
What is the SMILES notation for 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline?
The canonical SMILES for 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline is Cc1cc(C)cc(-c2ncc(C)c3ccc4cc(C5CCCCC5)ccc4c23)c1.
What is the InChIKey of 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline?
The InChIKey is MJYPDOQUDZOOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N/c1-18-13-19(2)15-24(14-18)28-27-25(20(3)17-29-28)11-10-23-16-22(9-12-26(23)27)21-7-5-4-6-8-21/h9-17,21H,4-8H2,1-3H3.
What are the key properties of 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline?
8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline has a molecular weight of 379.55 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline is sourced from PubChem (CID 156512323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).