1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline

C104H76N4O4S4 — CID 139115292

IUPAC1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline
SMILESCc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/4C26H19NOS/c4*1-18-10-13-21(14-11-18)29(28)24-15-12-19-6-2-4-8-22(19)25(24)26-23-9-5-3-7-20(23)16-17-27-26/h4*2-17H,1H3/t4*29-/m1111/s1
InChIKeyFNOZFUGPJCRDNU-BPXOLUBHSA-N
MW1574.04 g/mol
LogP26.12
Rot. Bonds12

About 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline

1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline (PubChem CID 139115292) has the molecular formula C104H76N4O4S4 and a molecular weight of 1574.04 g/mol. Its IUPAC name is 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline
PubChem CID139115292
Molecular FormulaC104H76N4O4S4
Molecular Weight1574.04 g/mol
Exact Mass1572.47
IUPAC Name1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline
SMILESCc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/4C26H19NOS/c4*1-18-10-13-21(14-11-18)29(28)24-15-12-19-6-2-4-8-22(19)25(24)26-23-9-5-3-7-20(23)16-17-27-26/h4*2-17H,1H3/t4*29-/m1111/s1
InChIKeyFNOZFUGPJCRDNU-BPXOLUBHSA-N
XLogP26.12
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001574.04
LogP ≤ 526.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline?
The IUPAC name of 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline (CID 139115292) is 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline.
What is the SMILES notation for 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline?
The canonical SMILES for 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline is Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.
What is the InChIKey of 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline?
The InChIKey is FNOZFUGPJCRDNU-BPXOLUBHSA-N. The full InChI is InChI=1S/4C26H19NOS/c4*1-18-10-13-21(14-11-18)29(28)24-15-12-19-6-2-4-8-22(19)25(24)26-23-9-5-3-7-20(23)16-17-27-26/h4*2-17H,1H3/t4*29-/m1111/s1.
What are the key properties of 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline?
1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline has a molecular weight of 1574.04 g/mol, XLogP of 26.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline is sourced from PubChem (CID 139115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).