(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

C120H158N4O2S6 — CID 122527827

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C1\C(=Cc2cc(CCCCCCCCCCCC)c(-c3cc4c(-c5ccc(CC(CCCCCCCCCC)CCCCCCCCCC)s5)c5sc(-c6sc(C=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6CCCCCCCCCCCC)cc5c(-c5ccc(CC(CCCCCCCCCC)CCCCCCCCCC)s5)c4s3)s2)C(=O)c2ccccc21
InChIInChI=1S/C120H158N4O2S6/c1-9-15-21-27-33-39-41-47-53-59-69-91-81-95(83-101-111(105(87-121)123-7)97-71-61-63-73-99(97)115(101)125)129-117(91)109-85-103-113(107-77-75-93(127-107)79-89(65-55-49-43-35-29-23-17-11-3)66-56-50-44-36-30-24-18-12-4)120-104(114(119(103)131-109)108-78-76-94(128-108)80-90(67-57-51-45-37-31-25-19-13-5)68-58-52-46-38-32-26-20-14-6)86-110(132-120)118-92(70-60-54-48-42-40-34-28-22-16-10-2)82-96(130-118)84-102-112(106(88-122)124-8)98-72-62-64-74-100(98)116(102)126/h61-64,71-78,81-86,89-90H,9-60,65-70,79-80H2,1-6H3/b101-83?,102-84?,111-105-,112-106+
InChIKeyKCPBTDZBOHWDHO-VMUFKMKUSA-N
MW1881.01 g/mol
LogP41.27
Rot. Bonds68

About (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

(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 (PubChem CID 122527827) has the molecular formula C120H158N4O2S6 and a molecular weight of 1881.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122527827
Molecular FormulaC120H158N4O2S6
Molecular Weight1881.01 g/mol
Exact Mass1879.07
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C1\C(=Cc2cc(CCCCCCCCCCCC)c(-c3cc4c(-c5ccc(CC(CCCCCCCCCC)CCCCCCCCCC)s5)c5sc(-c6sc(C=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6CCCCCCCCCCCC)cc5c(-c5ccc(CC(CCCCCCCCCC)CCCCCCCCCC)s5)c4s3)s2)C(=O)c2ccccc21
InChIInChI=1S/C120H158N4O2S6/c1-9-15-21-27-33-39-41-47-53-59-69-91-81-95(83-101-111(105(87-121)123-7)97-71-61-63-73-99(97)115(101)125)129-117(91)109-85-103-113(107-77-75-93(127-107)79-89(65-55-49-43-35-29-23-17-11-3)66-56-50-44-36-30-24-18-12-4)120-104(114(119(103)131-109)108-78-76-94(128-108)80-90(67-57-51-45-37-31-25-19-13-5)68-58-52-46-38-32-26-20-14-6)86-110(132-120)118-92(70-60-54-48-42-40-34-28-22-16-10-2)82-96(130-118)84-102-112(106(88-122)124-8)98-72-62-64-74-100(98)116(102)126/h61-64,71-78,81-86,89-90H,9-60,65-70,79-80H2,1-6H3/b101-83?,102-84?,111-105-,112-106+
InChIKeyKCPBTDZBOHWDHO-VMUFKMKUSA-N
XLogP41.27
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds68
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001881.01
LogP ≤ 541.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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-[[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
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146514248
CID 160503781
CID 160503781
(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(3,5-dihexylphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 155640555
(2Z)-2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(3-hexylphenyl)-9,12,21,24-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 154612963
(2Z)-2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,27-bis(2-hexyldecyl)-8,22-bis[5-(2-hexyldecyl)thiophen-2-yl]-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 176624030
(2E)-2-[(2Z)-2-[[10-[4-[10-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-difluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 171055525
(2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 159001550
5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155891100

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1\C(=Cc2cc(CCCCCCCCCCCC)c(-c3cc4c(-c5ccc(CC(CCCCCCCCCC)CCCCCCCCCC)s5)c5sc(-c6sc(C=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6CCCCCCCCCCCC)cc5c(-c5ccc(CC(CCCCCCCCCC)CCCCCCCCCC)s5)c4s3)s2)C(=O)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is KCPBTDZBOHWDHO-VMUFKMKUSA-N. The full InChI is InChI=1S/C120H158N4O2S6/c1-9-15-21-27-33-39-41-47-53-59-69-91-81-95(83-101-111(105(87-121)123-7)97-71-61-63-73-99(97)115(101)125)129-117(91)109-85-103-113(107-77-75-93(127-107)79-89(65-55-49-43-35-29-23-17-11-3)66-56-50-44-36-30-24-18-12-4)120-104(114(119(103)131-109)108-78-76-94(128-108)80-90(67-57-51-45-37-31-25-19-13-5)68-58-52-46-38-32-26-20-14-6)86-110(132-120)118-92(70-60-54-48-42-40-34-28-22-16-10-2)82-96(130-118)84-102-112(106(88-122)124-8)98-72-62-64-74-100(98)116(102)126/h61-64,71-78,81-86,89-90H,9-60,65-70,79-80H2,1-6H3/b101-83?,102-84?,111-105-,112-106+.
What are the key properties of (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?
(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 has a molecular weight of 1881.01 g/mol, XLogP of 41.27, 68 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122527827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).