[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane

C26H35NS — CID 155277503

IUPAC[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane
SMILESCc1cc(C)cc(-c2nccc3cc(S(C(C)C)(C(C)C)C(C)C)ccc23)c1
InChIInChI=1S/C26H35NS/c1-17(2)28(18(3)4,19(5)6)24-9-10-25-22(16-24)11-12-27-26(25)23-14-20(7)13-21(8)15-23/h9-19H,1-8H3
InChIKeySQFCPGJYUOHEBT-UHFFFAOYSA-N
MW393.64 g/mol
LogP7.91
Rot. Bonds5

About [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane

[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane (PubChem CID 155277503) has the molecular formula C26H35NS and a molecular weight of 393.64 g/mol. Its IUPAC name is [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane.

Molecular Properties

Compound Name[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane
PubChem CID155277503
Molecular FormulaC26H35NS
Molecular Weight393.64 g/mol
Exact Mass393.25
IUPAC Name[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane
SMILESCc1cc(C)cc(-c2nccc3cc(S(C(C)C)(C(C)C)C(C)C)ccc23)c1
InChIInChI=1S/C26H35NS/c1-17(2)28(18(3)4,19(5)6)24-9-10-25-22(16-24)11-12-27-26(25)23-14-20(7)13-21(8)15-23/h9-19H,1-8H3
InChIKeySQFCPGJYUOHEBT-UHFFFAOYSA-N
XLogP7.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
CID 158566063
1-(3,5-dimethylphenyl)-6-prop-1-en-2-ylisoquinoline
CID 163592988
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
CID 159366512
4-(3,5-dimethylphenyl)benzo[f]isoquinolin-8-amine
CID 171576489
6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline
CID 146431923
6-(1-bicyclo[2.2.2]octanyl)-1-(3,5-dimethylphenyl)isoquinoline
CID 156655010
7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
CID 139546343
6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline
CID 153437049
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane?
The IUPAC name of [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane (CID 155277503) is [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane.
What is the SMILES notation for [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane?
The canonical SMILES for [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane is Cc1cc(C)cc(-c2nccc3cc(S(C(C)C)(C(C)C)C(C)C)ccc23)c1.
What is the InChIKey of [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane?
The InChIKey is SQFCPGJYUOHEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NS/c1-17(2)28(18(3)4,19(5)6)24-9-10-25-22(16-24)11-12-27-26(25)23-14-20(7)13-21(8)15-23/h9-19H,1-8H3.
What are the key properties of [1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane?
[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane has a molecular weight of 393.64 g/mol, XLogP of 7.91, 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)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane is sourced from PubChem (CID 155277503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).