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

C100H98N8O4S4 — CID 177459835

IUPAC4-[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
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc(C#Cc4c5nc(cc6[nH]c(c(C#Cc7ccc(C8=C9C(=O)N(CCCCCCCC)C(c%10cccs%10)=C9C(=O)N8CCCCCCCC)s7)c7nc(cc8[nH]c4c4ccccc84)-c4ccccc4-7)c4ccccc64)-c4ccccc4-5)s3)N(CCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C100H98N8O4S4/c1-5-9-13-17-21-33-57-105-93(81-47-37-61-113-81)85-87(99(105)111)95(107(97(85)109)59-35-23-19-15-11-7-3)83-55-51-65(115-83)49-53-75-89-71-43-29-25-39-67(71)77(101-89)63-79-69-41-27-31-45-73(69)91(103-79)76(92-74-46-32-28-42-70(74)80(104-92)64-78-68-40-26-30-44-72(68)90(75)102-78)54-50-66-52-56-84(116-66)96-88-86(98(110)108(96)60-36-24-20-16-12-8-4)94(82-48-38-62-114-82)106(100(88)112)58-34-22-18-14-10-6-2/h25-32,37-48,51-52,55-56,61-64,101,104H,5-24,33-36,57-60H2,1-4H3/b77-63-,78-64-,79-63-,80-64-,89-75-,90-75-,91-76-,92-76-
InChIKeyFMAZZWXEZGSZBE-AXUNNAQWSA-N
MW1604.20 g/mol
LogP25.39
Rot. Bonds32

About 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

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 (PubChem CID 177459835) has the molecular formula C100H98N8O4S4 and a molecular weight of 1604.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID177459835
Molecular FormulaC100H98N8O4S4
Molecular Weight1604.20 g/mol
Exact Mass1602.66
IUPAC Name4-[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
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc(C#Cc4c5nc(cc6[nH]c(c(C#Cc7ccc(C8=C9C(=O)N(CCCCCCCC)C(c%10cccs%10)=C9C(=O)N8CCCCCCCC)s7)c7nc(cc8[nH]c4c4ccccc84)-c4ccccc4-7)c4ccccc64)-c4ccccc4-5)s3)N(CCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C100H98N8O4S4/c1-5-9-13-17-21-33-57-105-93(81-47-37-61-113-81)85-87(99(105)111)95(107(97(85)109)59-35-23-19-15-11-7-3)83-55-51-65(115-83)49-53-75-89-71-43-29-25-39-67(71)77(101-89)63-79-69-41-27-31-45-73(69)91(103-79)76(92-74-46-32-28-42-70(74)80(104-92)64-78-68-40-26-30-44-72(68)90(75)102-78)54-50-66-52-56-84(116-66)96-88-86(98(110)108(96)60-36-24-20-16-12-8-4)94(82-48-38-62-114-82)106(100(88)112)58-34-22-18-14-10-6-2/h25-32,37-48,51-52,55-56,61-64,101,104H,5-24,33-36,57-60H2,1-4H3/b77-63-,78-64-,79-63-,80-64-,89-75-,90-75-,91-76-,92-76-
InChIKeyFMAZZWXEZGSZBE-AXUNNAQWSA-N
XLogP25.39
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001604.20
LogP ≤ 525.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58982896
1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132594986
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
2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 171616574
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
CID 102447564
2,5-bis(2-decyltetradecyl)-4-[5-[5-(3-fluoro-4-thiophen-2-ylphenyl)thiophen-2-yl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122364529
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-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCN1C(=O)C2=C(c3ccc(C#Cc4c5nc(cc6[nH]c(c(C#Cc7ccc(C8=C9C(=O)N(CCCCCCCC)C(c%10cccs%10)=C9C(=O)N8CCCCCCCC)s7)c7nc(cc8[nH]c4c4ccccc84)-c4ccccc4-7)c4ccccc64)-c4ccccc4-5)s3)N(CCCCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 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?
The InChIKey is FMAZZWXEZGSZBE-AXUNNAQWSA-N. The full InChI is InChI=1S/C100H98N8O4S4/c1-5-9-13-17-21-33-57-105-93(81-47-37-61-113-81)85-87(99(105)111)95(107(97(85)109)59-35-23-19-15-11-7-3)83-55-51-65(115-83)49-53-75-89-71-43-29-25-39-67(71)77(101-89)63-79-69-41-27-31-45-73(69)91(103-79)76(92-74-46-32-28-42-70(74)80(104-92)64-78-68-40-26-30-44-72(68)90(75)102-78)54-50-66-52-56-84(116-66)96-88-86(98(110)108(96)60-36-24-20-16-12-8-4)94(82-48-38-62-114-82)106(100(88)112)58-34-22-18-14-10-6-2/h25-32,37-48,51-52,55-56,61-64,101,104H,5-24,33-36,57-60H2,1-4H3/b77-63-,78-64-,79-63-,80-64-,89-75-,90-75-,91-76-,92-76-.
What are the key properties of 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?
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 has a molecular weight of 1604.20 g/mol, XLogP of 25.39, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177459835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).