1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline

C42H59N — CID 172542903

IUPAC1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C(C4CCC(C)(C)CC4)(C4CCC(C)(C)CC4)C4CCC(C)(C)CC4)ccc23)c1
InChIInChI=1S/C42H59N/c1-29-25-30(2)27-32(26-29)38-37-10-9-36(28-31(37)17-24-43-38)42(33-11-18-39(3,4)19-12-33,34-13-20-40(5,6)21-14-34)35-15-22-41(7,8)23-16-35/h9-10,17,24-28,33-35H,11-16,18-23H2,1-8H3
InChIKeyXGUQLCRSCCOXJB-UHFFFAOYSA-N
MW577.94 g/mol
LogP12.41
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline

1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline (PubChem CID 172542903) has the molecular formula C42H59N and a molecular weight of 577.94 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline
PubChem CID172542903
Molecular FormulaC42H59N
Molecular Weight577.94 g/mol
Exact Mass577.46
IUPAC Name1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline
SMILESCc1cc(C)cc(-c2nccc3cc(C(C4CCC(C)(C)CC4)(C4CCC(C)(C)CC4)C4CCC(C)(C)CC4)ccc23)c1
InChIInChI=1S/C42H59N/c1-29-25-30(2)27-32(26-29)38-37-10-9-36(28-31(37)17-24-43-38)42(33-11-18-39(3,4)19-12-33,34-13-20-40(5,6)21-14-34)35-15-22-41(7,8)23-16-35/h9-10,17,24-28,33-35H,11-16,18-23H2,1-8H3
InChIKeyXGUQLCRSCCOXJB-UHFFFAOYSA-N
XLogP12.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.94
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline with MolForge

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Related Compounds

6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline
CID 156655010
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline
CID 163592988
1-(3,5-dimethylphenyl)-8-(3,3,5,5-tetramethylcyclohexyl)naphtho[2,1-f]isoquinoline
CID 166015667
4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine
CID 171576489
[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane
CID 155277503
1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
CID 158566063
15-(3,5-dimethylphenyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-17,17-dimethyl-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164939746
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
CID 159366512

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline (CID 172542903) is 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline is Cc1cc(C)cc(-c2nccc3cc(C(C4CCC(C)(C)CC4)(C4CCC(C)(C)CC4)C4CCC(C)(C)CC4)ccc23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline?
The InChIKey is XGUQLCRSCCOXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N/c1-29-25-30(2)27-32(26-29)38-37-10-9-36(28-31(37)17-24-43-38)42(33-11-18-39(3,4)19-12-33,34-13-20-40(5,6)21-14-34)35-15-22-41(7,8)23-16-35/h9-10,17,24-28,33-35H,11-16,18-23H2,1-8H3.
What are the key properties of 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline?
1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline has a molecular weight of 577.94 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6-[tris(4,4-dimethylcyclohexyl)methyl]isoquinoline is sourced from PubChem (CID 172542903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).