2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione

C86H98N2O4S4 — CID 132562535

IUPAC2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCCCc1cc(-c2sc(C=C3C(=O)c4ccccc4C3=O)cc2CCCCCC)sc1-c1ccc2c(c1)n(CCCCCC)c1c3ccc(-c4sc(-c5sc(C=C6C(=O)c7ccccc7C6=O)cc5CCCCCC)cc4CCCCCC)cc3n(CCCCCC)c21
InChIInChI=1S/C86H98N2O4S4/c1-7-13-19-25-35-57-49-63(55-71-79(89)65-39-29-30-40-66(65)80(71)90)93-85(57)75-53-59(37-27-21-15-9-3)83(95-75)61-43-45-69-73(51-61)87(47-33-23-17-11-5)78-70-46-44-62(52-74(70)88(77(69)78)48-34-24-18-12-6)84-60(38-28-22-16-10-4)54-76(96-84)86-58(36-26-20-14-8-2)50-64(94-86)56-72-81(91)67-41-31-32-42-68(67)82(72)92/h29-32,39-46,49-56H,7-28,33-38,47-48H2,1-6H3
InChIKeyYDSOQBQUGSNEJL-UHFFFAOYSA-N
MW1352.01 g/mol
LogP26.24
Rot. Bonds36

About 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 132562535) has the molecular formula C86H98N2O4S4 and a molecular weight of 1352.01 g/mol. Its IUPAC name is 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID132562535
Molecular FormulaC86H98N2O4S4
Molecular Weight1352.01 g/mol
Exact Mass1350.64
IUPAC Name2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
SMILESCCCCCCc1cc(-c2sc(C=C3C(=O)c4ccccc4C3=O)cc2CCCCCC)sc1-c1ccc2c(c1)n(CCCCCC)c1c3ccc(-c4sc(-c5sc(C=C6C(=O)c7ccccc7C6=O)cc5CCCCCC)cc4CCCCCC)cc3n(CCCCCC)c21
InChIInChI=1S/C86H98N2O4S4/c1-7-13-19-25-35-57-49-63(55-71-79(89)65-39-29-30-40-66(65)80(71)90)93-85(57)75-53-59(37-27-21-15-9-3)83(95-75)61-43-45-69-73(51-61)87(47-33-23-17-11-5)78-70-46-44-62(52-74(70)88(77(69)78)48-34-24-18-12-6)84-60(38-28-22-16-10-4)54-76(96-84)86-58(36-26-20-14-8-2)50-64(94-86)56-72-81(91)67-41-31-32-42-68(67)82(72)92/h29-32,39-46,49-56H,7-28,33-38,47-48H2,1-6H3
InChIKeyYDSOQBQUGSNEJL-UHFFFAOYSA-N
XLogP26.24
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.01
LogP ≤ 526.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione with MolForge

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Related Compounds

2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
CID 90059118
3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
CID 163404685
3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
CID 163404669
2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione
CID 159829947
2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146514281
2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146514280
5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 102223111
(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 160615406
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059094
(2Z)-2-[2-[[5-[2-[5-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-dodecylthiophen-2-yl]-4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 122527827
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
CID 58090528

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione (CID 132562535) is 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione is CCCCCCc1cc(-c2sc(C=C3C(=O)c4ccccc4C3=O)cc2CCCCCC)sc1-c1ccc2c(c1)n(CCCCCC)c1c3ccc(-c4sc(-c5sc(C=C6C(=O)c7ccccc7C6=O)cc5CCCCCC)cc4CCCCCC)cc3n(CCCCCC)c21.
What is the InChIKey of 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is YDSOQBQUGSNEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H98N2O4S4/c1-7-13-19-25-35-57-49-63(55-71-79(89)65-39-29-30-40-66(65)80(71)90)93-85(57)75-53-59(37-27-21-15-9-3)83(95-75)61-43-45-69-73(51-61)87(47-33-23-17-11-5)78-70-46-44-62(52-74(70)88(77(69)78)48-34-24-18-12-6)84-60(38-28-22-16-10-4)54-76(96-84)86-58(36-26-20-14-8-2)50-64(94-86)56-72-81(91)67-41-31-32-42-68(67)82(72)92/h29-32,39-46,49-56H,7-28,33-38,47-48H2,1-6H3.
What are the key properties of 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 1352.01 g/mol, XLogP of 26.24, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 132562535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).