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

C49H64N2O2S5 — CID 71273447

IUPAC3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)sc2c2sc(-c3ccc(-c4sc(-c5ccc(C)s5)c5c4C(=O)N(CCCCCCCC)C5=O)s3)cc21
InChIInChI=1S/C49H64N2O2S5/c1-6-9-12-15-18-21-24-35(25-22-19-16-13-10-7-2)51-36-31-34(5)55-44(36)45-37(51)32-41(57-45)38-28-29-40(56-38)47-43-42(46(58-47)39-27-26-33(4)54-39)48(52)50(49(43)53)30-23-20-17-14-11-8-3/h26-29,31-32,35H,6-25,30H2,1-5H3
InChIKeyKHMWTDYZVBJDIZ-UHFFFAOYSA-N
MW873.40 g/mol
LogP17.72
Rot. Bonds25

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

3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 71273447) has the molecular formula C49H64N2O2S5 and a molecular weight of 873.40 g/mol. Its IUPAC name is 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID71273447
Molecular FormulaC49H64N2O2S5
Molecular Weight873.40 g/mol
Exact Mass872.36
IUPAC Name3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)sc2c2sc(-c3ccc(-c4sc(-c5ccc(C)s5)c5c4C(=O)N(CCCCCCCC)C5=O)s3)cc21
InChIInChI=1S/C49H64N2O2S5/c1-6-9-12-15-18-21-24-35(25-22-19-16-13-10-7-2)51-36-31-34(5)55-44(36)45-37(51)32-41(57-45)38-28-29-40(56-38)47-43-42(46(58-47)39-27-26-33(4)54-39)48(52)50(49(43)53)30-23-20-17-14-11-8-3/h26-29,31-32,35H,6-25,30H2,1-5H3
InChIKeyKHMWTDYZVBJDIZ-UHFFFAOYSA-N
XLogP17.72
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.40
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 71273447) is 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCC(CCCCCCCC)n1c2cc(C)sc2c2sc(-c3ccc(-c4sc(-c5ccc(C)s5)c5c4C(=O)N(CCCCCCCC)C5=O)s3)cc21.
What is the InChIKey of 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is KHMWTDYZVBJDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N2O2S5/c1-6-9-12-15-18-21-24-35(25-22-19-16-13-10-7-2)51-36-31-34(5)55-44(36)45-37(51)32-41(57-45)38-28-29-40(56-38)47-43-42(46(58-47)39-27-26-33(4)54-39)48(52)50(49(43)53)30-23-20-17-14-11-8-3/h26-29,31-32,35H,6-25,30H2,1-5H3.
What are the key properties of 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?
3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 873.40 g/mol, XLogP of 17.72, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(7-heptadecan-9-yl-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 71273447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).