2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron

C54H68Cl3FeN4O4S4 — CID 160767384

IUPAC2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron
SMILESCCCCCCN1C(=O)C2=C(c3ccc(C)s3)N(CCCCCC)C(=O)C2=C1c1ccc(C)s1.CCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCC)C(=O)C2=C1c1cccs1.Cl[Fe](Cl)Cl
InChIInChI=1S/C28H36N2O2S2.C26H32N2O2S2.3ClH.Fe/c1-5-7-9-11-17-29-25(21-15-13-19(3)33-21)23-24(27(29)31)26(22-16-14-20(4)34-22)30(28(23)32)18-12-10-8-6-2;1-3-5-7-9-15-27-23(19-13-11-17-31-19)21-22(25(27)29)24(20-14-12-18-32-20)28(26(21)30)16-10-8-6-4-2;;;;/h13-16H,5-12,17-18H2,1-4H3;11-14,17-18H,3-10,15-16H2,1-2H3;3*1H;/q;;;;;+3/p-3
InChIKeyRYVWPYVGOWBAGJ-UHFFFAOYSA-K
MW1127.63 g/mol
LogP16.24
Rot. Bonds24

About 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron

2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron (PubChem CID 160767384) has the molecular formula C54H68Cl3FeN4O4S4 and a molecular weight of 1127.63 g/mol. Its IUPAC name is 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron.

Molecular Properties

Compound Name2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron
PubChem CID160767384
Molecular FormulaC54H68Cl3FeN4O4S4
Molecular Weight1127.63 g/mol
Exact Mass1125.25
IUPAC Name2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron
SMILESCCCCCCN1C(=O)C2=C(c3ccc(C)s3)N(CCCCCC)C(=O)C2=C1c1ccc(C)s1.CCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCC)C(=O)C2=C1c1cccs1.Cl[Fe](Cl)Cl
InChIInChI=1S/C28H36N2O2S2.C26H32N2O2S2.3ClH.Fe/c1-5-7-9-11-17-29-25(21-15-13-19(3)33-21)23-24(27(29)31)26(22-16-14-20(4)34-22)30(28(23)32)18-12-10-8-6-2;1-3-5-7-9-15-27-23(19-13-11-17-31-19)21-22(25(27)29)24(20-14-12-18-32-20)28(26(21)30)16-10-8-6-4-2;;;;/h13-16H,5-12,17-18H2,1-4H3;11-14,17-18H,3-10,15-16H2,1-2H3;3*1H;/q;;;;;+3/p-3
InChIKeyRYVWPYVGOWBAGJ-UHFFFAOYSA-K
XLogP16.24
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.63
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58982896
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352
1,4-bis(5-methylthiophen-2-yl)-2,5-bis[2-(2-octyldodecoxy)ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316307
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
4-[5-[2-[20-[2-[5-(2,5-dioctyl-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl)thiophen-2-yl]ethynyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]ethynyl]thiophen-2-yl]-2,5-dioctyl-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 177459835
2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 171616574
4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118244428
5-[5-[2,5-bis[5-[methyl-bis(trimethylsilyloxy)silyl]pentyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde;5-[5-[4-(5-bromothiophen-2-yl)-2,5-bis[5-[methyl-bis(trimethylsilyloxy)silyl]pentyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 169424321
1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
CID 153316252
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038

Frequently Asked Questions

What is the IUPAC name of 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron?
The IUPAC name of 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron (CID 160767384) is 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron.
What is the SMILES notation for 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron?
The canonical SMILES for 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron is CCCCCCN1C(=O)C2=C(c3ccc(C)s3)N(CCCCCC)C(=O)C2=C1c1ccc(C)s1.CCCCCCN1C(=O)C2=C(c3cccs3)N(CCCCCC)C(=O)C2=C1c1cccs1.Cl[Fe](Cl)Cl.
What is the InChIKey of 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron?
The InChIKey is RYVWPYVGOWBAGJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H36N2O2S2.C26H32N2O2S2.3ClH.Fe/c1-5-7-9-11-17-29-25(21-15-13-19(3)33-21)23-24(27(29)31)26(22-16-14-20(4)34-22)30(28(23)32)18-12-10-8-6-2;1-3-5-7-9-15-27-23(19-13-11-17-31-19)21-22(25(27)29)24(20-14-12-18-32-20)28(26(21)30)16-10-8-6-4-2;;;;/h13-16H,5-12,17-18H2,1-4H3;11-14,17-18H,3-10,15-16H2,1-2H3;3*1H;/q;;;;;+3/p-3.
What are the key properties of 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron?
2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron has a molecular weight of 1127.63 g/mol, XLogP of 16.24, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron is sourced from PubChem (CID 160767384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).