[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate

C41H43NO3S2 — CID 168733176

IUPAC[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate
SMILESCSc1c(-c2nccc3c2c(OS(=O)(=O)c2ccccc2)cc2c(CC(C)(C)C)cccc23)cc2cc(C)ccc2c1CC(C)(C)C
InChIInChI=1S/C41H43NO3S2/c1-26-17-18-30-28(21-26)22-34(39(46-8)35(30)25-41(5,6)7)38-37-32(19-20-42-38)31-16-12-13-27(24-40(2,3)4)33(31)23-36(37)45-47(43,44)29-14-10-9-11-15-29/h9-23H,24-25H2,1-8H3
InChIKeyKSITZVJOJNMURQ-UHFFFAOYSA-N
MW661.93 g/mol
LogP11.18
Rot. Bonds7

About [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate

[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate (PubChem CID 168733176) has the molecular formula C41H43NO3S2 and a molecular weight of 661.93 g/mol. Its IUPAC name is [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate
PubChem CID168733176
Molecular FormulaC41H43NO3S2
Molecular Weight661.93 g/mol
Exact Mass661.27
IUPAC Name[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate
SMILESCSc1c(-c2nccc3c2c(OS(=O)(=O)c2ccccc2)cc2c(CC(C)(C)C)cccc23)cc2cc(C)ccc2c1CC(C)(C)C
InChIInChI=1S/C41H43NO3S2/c1-26-17-18-30-28(21-26)22-34(39(46-8)35(30)25-41(5,6)7)38-37-32(19-20-42-38)31-16-12-13-27(24-40(2,3)4)33(31)23-36(37)45-47(43,44)29-14-10-9-11-15-29/h9-23H,24-25H2,1-8H3
InChIKeyKSITZVJOJNMURQ-UHFFFAOYSA-N
XLogP11.18
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.93
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate?
The IUPAC name of [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate (CID 168733176) is [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate.
What is the SMILES notation for [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate?
The canonical SMILES for [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate is CSc1c(-c2nccc3c2c(OS(=O)(=O)c2ccccc2)cc2c(CC(C)(C)C)cccc23)cc2cc(C)ccc2c1CC(C)(C)C.
What is the InChIKey of [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate?
The InChIKey is KSITZVJOJNMURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43NO3S2/c1-26-17-18-30-28(21-26)22-34(39(46-8)35(30)25-41(5,6)7)38-37-32(19-20-42-38)31-16-12-13-27(24-40(2,3)4)33(31)23-36(37)45-47(43,44)29-14-10-9-11-15-29/h9-23H,24-25H2,1-8H3.
What are the key properties of [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate?
[7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate has a molecular weight of 661.93 g/mol, XLogP of 11.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)-7-methyl-3-methylsulfanylnaphthalen-2-yl]benzo[f]isoquinolin-5-yl] benzenesulfonate is sourced from PubChem (CID 168733176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).