2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione

C42H59NO2S3 — CID 59523056

IUPAC2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2c(C)ccc(-c3cc4sc5cc(C)sc5c4s3)c2C1=O
InChIInChI=1S/C42H59NO2S3/c1-5-7-9-11-13-15-16-18-20-22-24-32(23-21-19-17-14-12-10-8-6-2)29-43-41(44)37-30(3)25-26-33(38(37)42(43)45)34-28-36-40(48-34)39-35(47-36)27-31(4)46-39/h25-28,32H,5-24,29H2,1-4H3
InChIKeyKWSWXUNYTHNOKV-UHFFFAOYSA-N
MW706.14 g/mol
LogP14.52
Rot. Bonds23

About 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione

2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione (PubChem CID 59523056) has the molecular formula C42H59NO2S3 and a molecular weight of 706.14 g/mol. Its IUPAC name is 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione
PubChem CID59523056
Molecular FormulaC42H59NO2S3
Molecular Weight706.14 g/mol
Exact Mass705.37
IUPAC Name2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2c(C)ccc(-c3cc4sc5cc(C)sc5c4s3)c2C1=O
InChIInChI=1S/C42H59NO2S3/c1-5-7-9-11-13-15-16-18-20-22-24-32(23-21-19-17-14-12-10-8-6-2)29-43-41(44)37-30(3)25-26-33(38(37)42(43)45)34-28-36-40(48-34)39-35(47-36)27-31(4)46-39/h25-28,32H,5-24,29H2,1-4H3
InChIKeyKWSWXUNYTHNOKV-UHFFFAOYSA-N
XLogP14.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.14
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione (CID 59523056) is 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2c(C)ccc(-c3cc4sc5cc(C)sc5c4s3)c2C1=O.
What is the InChIKey of 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione?
The InChIKey is KWSWXUNYTHNOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59NO2S3/c1-5-7-9-11-13-15-16-18-20-22-24-32(23-21-19-17-14-12-10-8-6-2)29-43-41(44)37-30(3)25-26-33(38(37)42(43)45)34-28-36-40(48-34)39-35(47-36)27-31(4)46-39/h25-28,32H,5-24,29H2,1-4H3.
What are the key properties of 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione?
2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione has a molecular weight of 706.14 g/mol, XLogP of 14.52, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 59523056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).