3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione

C41H60N2O2S3 — CID 58401162

IUPAC3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)c3sc(C)cc3n4C(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C41H60N2O2S3/c1-8-13-16-17-18-19-22-42-40(44)35-28(7)47-39(36(35)41(42)45)34-26-33-38(48-34)37-32(23-27(6)46-37)43(33)31(24-29(11-4)20-14-9-2)25-30(12-5)21-15-10-3/h23,26,29-31H,8-22,24-25H2,1-7H3
InChIKeyAJJOPSAOYPRSTG-UHFFFAOYSA-N
MW709.14 g/mol
LogP13.97
Rot. Bonds21

About 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione

3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 58401162) has the molecular formula C41H60N2O2S3 and a molecular weight of 709.14 g/mol. Its IUPAC name is 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID58401162
Molecular FormulaC41H60N2O2S3
Molecular Weight709.14 g/mol
Exact Mass708.38
IUPAC Name3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)c3sc(C)cc3n4C(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C41H60N2O2S3/c1-8-13-16-17-18-19-22-42-40(44)35-28(7)47-39(36(35)41(42)45)34-26-33-38(48-34)37-32(23-27(6)46-37)43(33)31(24-29(11-4)20-14-9-2)25-30(12-5)21-15-10-3/h23,26,29-31H,8-22,24-25H2,1-7H3
InChIKeyAJJOPSAOYPRSTG-UHFFFAOYSA-N
XLogP13.97
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.14
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 58401162) is 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)c3sc(C)cc3n4C(CC(CC)CCCC)CC(CC)CCCC)c2C1=O.
What is the InChIKey of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is AJJOPSAOYPRSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N2O2S3/c1-8-13-16-17-18-19-22-42-40(44)35-28(7)47-39(36(35)41(42)45)34-26-33-38(48-34)37-32(23-27(6)46-37)43(33)31(24-29(11-4)20-14-9-2)25-30(12-5)21-15-10-3/h23,26,29-31H,8-22,24-25H2,1-7H3.
What are the key properties of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 709.14 g/mol, XLogP of 13.97, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 58401162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).