[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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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).