3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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

C41H59NO2S3 — CID 90361966

IUPAC3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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)cc3C4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C41H59NO2S3/c1-8-13-16-17-18-19-22-42-39(43)34-28(7)46-38(35(34)40(42)44)33-24-32-37(47-33)36-31(23-27(6)45-36)41(32,25-29(11-4)20-14-9-2)26-30(12-5)21-15-10-3/h23-24,29-30H,8-22,25-26H2,1-7H3
InChIKeyITJMIOWDALZZMP-UHFFFAOYSA-N
MW694.13 g/mol
LogP13.59
Rot. Bonds20

About 3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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 90361966) has the molecular formula C41H59NO2S3 and a molecular weight of 694.13 g/mol. Its IUPAC name is 3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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 CID90361966
Molecular FormulaC41H59NO2S3
Molecular Weight694.13 g/mol
Exact Mass693.37
IUPAC Name3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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)cc3C4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C41H59NO2S3/c1-8-13-16-17-18-19-22-42-39(43)34-28(7)46-38(35(34)40(42)44)33-24-32-37(47-33)36-31(23-27(6)45-36)41(32,25-29(11-4)20-14-9-2)26-30(12-5)21-15-10-3/h23-24,29-30H,8-22,25-26H2,1-7H3
InChIKeyITJMIOWDALZZMP-UHFFFAOYSA-N
XLogP13.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.13
LogP ≤ 513.59
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 3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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 90361966) is 3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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)cc3C4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O.
What is the InChIKey of 3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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 ITJMIOWDALZZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59NO2S3/c1-8-13-16-17-18-19-22-42-39(43)34-28(7)46-38(35(34)40(42)44)33-24-32-37(47-33)36-31(23-27(6)45-36)41(32,25-29(11-4)20-14-9-2)26-30(12-5)21-15-10-3/h23-24,29-30H,8-22,25-26H2,1-7H3.
What are the key properties of 3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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 694.13 g/mol, XLogP of 13.59, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[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 90361966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).