(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C248H318F4N14O10S12 — CID 167575498

IUPAC(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3sc(-c5cc6c(s5)-c5sc(-c7sc(/C=C8\C(=O)c9cc(C#N)c([N+]#[C-])cc9\C8=C(\C#N)[N+]#[C-])cc7OCC(CC)CCCC)cc5OC6(CCCCCCCCCCCC)CCCCCCCCCCCC)cc3C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O4)s2)C(=O)c2cc([N+]#[C-])c(C#N)cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3sc(-c5cc6c(s5)-c5sc(-c7sc(/C=C8\C(=O)c9cc(F)c(F)cc9\C8=C(\C#N)[N+]#[C-])cc7OCC(CC)CCCC)cc5N(CCCCCC)C6(CCCCCCCCCCCC)CCCCCCCCCCCC)cc3C(CCCCCCCCCCCC)(CCCCCCCCCCCC)N4CCCCCC)s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C128H172F4N6O4S6.C120H146N8O6S6/c1-13-23-31-37-41-45-49-53-57-61-69-127(70-62-58-54-50-46-42-38-32-24-14-2)101-83-113(145-121(101)123-109(137(127)73-65-35-27-17-5)85-115(147-123)125-111(141-89-91(21-9)67-29-19-7)77-93(143-125)75-99-117(107(87-133)135-11)95-79-103(129)105(131)81-97(95)119(99)139)114-84-102-122(146-114)124-110(138(74-66-36-28-18-6)128(102,71-63-59-55-51-47-43-39-33-25-15-3)72-64-60-56-52-48-44-40-34-26-16-4)86-116(148-124)126-112(142-90-92(22-10)68-30-20-8)78-94(144-126)76-100-118(108(88-134)136-12)96-80-104(130)106(132)82-98(96)120(100)140;1-13-21-27-31-35-39-43-47-51-55-61-119(62-56-52-48-44-40-36-32-28-22-14-2)95-73-105(137-113(95)117-103(133-119)75-107(139-117)115-101(131-81-83(19-7)59-25-17-5)69-87(135-115)67-93-109(99(79-123)127-11)89-65-85(77-121)98(126-10)72-92(89)112(93)130)106-74-96-114(138-106)118-104(134-120(96,63-57-53-49-45-41-37-33-29-23-15-3)64-58-54-50-46-42-38-34-30-24-16-4)76-108(140-118)116-102(132-82-84(20-8)60-26-18-6)70-88(136-116)68-94-110(100(80-124)128-12)90-71-97(125-9)86(78-122)66-91(90)111(94)129/h75-86,91-92H,13-74,89-90H2,1-10H3;65-76,83-84H,13-64,81-82H2,1-8H3/b99-75-,100-76-,117-107+,118-108?;93-67-,94-68-,109-99?,110-100+
InChIKeyGLWBYFGXZOFWNG-SDWMUKPCSA-N
MW4116.16 g/mol
LogP83.15
Rot. Bonds136

About (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 167575498) has the molecular formula C248H318F4N14O10S12 and a molecular weight of 4116.16 g/mol. Its IUPAC name is (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID167575498
Molecular FormulaC248H318F4N14O10S12
Molecular Weight4116.16 g/mol
Exact Mass4112.14
IUPAC Name(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3sc(-c5cc6c(s5)-c5sc(-c7sc(/C=C8\C(=O)c9cc(C#N)c([N+]#[C-])cc9\C8=C(\C#N)[N+]#[C-])cc7OCC(CC)CCCC)cc5OC6(CCCCCCCCCCCC)CCCCCCCCCCCC)cc3C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O4)s2)C(=O)c2cc([N+]#[C-])c(C#N)cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3sc(-c5cc6c(s5)-c5sc(-c7sc(/C=C8\C(=O)c9cc(F)c(F)cc9\C8=C(\C#N)[N+]#[C-])cc7OCC(CC)CCCC)cc5N(CCCCCC)C6(CCCCCCCCCCCC)CCCCCCCCCCCC)cc3C(CCCCCCCCCCCC)(CCCCCCCCCCCC)N4CCCCCC)s2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C128H172F4N6O4S6.C120H146N8O6S6/c1-13-23-31-37-41-45-49-53-57-61-69-127(70-62-58-54-50-46-42-38-32-24-14-2)101-83-113(145-121(101)123-109(137(127)73-65-35-27-17-5)85-115(147-123)125-111(141-89-91(21-9)67-29-19-7)77-93(143-125)75-99-117(107(87-133)135-11)95-79-103(129)105(131)81-97(95)119(99)139)114-84-102-122(146-114)124-110(138(74-66-36-28-18-6)128(102,71-63-59-55-51-47-43-39-33-25-15-3)72-64-60-56-52-48-44-40-34-26-16-4)86-116(148-124)126-112(142-90-92(22-10)68-30-20-8)78-94(144-126)76-100-118(108(88-134)136-12)96-80-104(130)106(132)82-98(96)120(100)140;1-13-21-27-31-35-39-43-47-51-55-61-119(62-56-52-48-44-40-36-32-28-22-14-2)95-73-105(137-113(95)117-103(133-119)75-107(139-117)115-101(131-81-83(19-7)59-25-17-5)69-87(135-115)67-93-109(99(79-123)127-11)89-65-85(77-121)98(126-10)72-92(89)112(93)130)106-74-96-114(138-106)118-104(134-120(96,63-57-53-49-45-41-37-33-29-23-15-3)64-58-54-50-46-42-38-34-30-24-16-4)76-108(140-118)116-102(132-82-84(20-8)60-26-18-6)70-88(136-116)68-94-110(100(80-124)128-12)90-71-97(125-9)86(78-122)66-91(90)111(94)129/h75-86,91-92H,13-74,89-90H2,1-10H3;65-76,83-84H,13-64,81-82H2,1-8H3/b99-75-,100-76-,117-107+,118-108?;93-67-,94-68-,109-99?,110-100+
InChIKeyGLWBYFGXZOFWNG-SDWMUKPCSA-N
XLogP83.15
TPSA299.04 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds136
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004116.16
LogP ≤ 583.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 167575498) is (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3sc(-c5cc6c(s5)-c5sc(-c7sc(/C=C8\C(=O)c9cc(C#N)c([N+]#[C-])cc9\C8=C(\C#N)[N+]#[C-])cc7OCC(CC)CCCC)cc5OC6(CCCCCCCCCCCC)CCCCCCCCCCCC)cc3C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O4)s2)C(=O)c2cc([N+]#[C-])c(C#N)cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3sc(-c5cc6c(s5)-c5sc(-c7sc(/C=C8\C(=O)c9cc(F)c(F)cc9\C8=C(\C#N)[N+]#[C-])cc7OCC(CC)CCCC)cc5N(CCCCCC)C6(CCCCCCCCCCCC)CCCCCCCCCCCC)cc3C(CCCCCCCCCCCC)(CCCCCCCCCCCC)N4CCCCCC)s2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is GLWBYFGXZOFWNG-SDWMUKPCSA-N. The full InChI is InChI=1S/C128H172F4N6O4S6.C120H146N8O6S6/c1-13-23-31-37-41-45-49-53-57-61-69-127(70-62-58-54-50-46-42-38-32-24-14-2)101-83-113(145-121(101)123-109(137(127)73-65-35-27-17-5)85-115(147-123)125-111(141-89-91(21-9)67-29-19-7)77-93(143-125)75-99-117(107(87-133)135-11)95-79-103(129)105(131)81-97(95)119(99)139)114-84-102-122(146-114)124-110(138(74-66-36-28-18-6)128(102,71-63-59-55-51-47-43-39-33-25-15-3)72-64-60-56-52-48-44-40-34-26-16-4)86-116(148-124)126-112(142-90-92(22-10)68-30-20-8)78-94(144-126)76-100-118(108(88-134)136-12)96-80-104(130)106(132)82-98(96)120(100)140;1-13-21-27-31-35-39-43-47-51-55-61-119(62-56-52-48-44-40-36-32-28-22-14-2)95-73-105(137-113(95)117-103(133-119)75-107(139-117)115-101(131-81-83(19-7)59-25-17-5)69-87(135-115)67-93-109(99(79-123)127-11)89-65-85(77-121)98(126-10)72-92(89)112(93)130)106-74-96-114(138-106)118-104(134-120(96,63-57-53-49-45-41-37-33-29-23-15-3)64-58-54-50-46-42-38-34-30-24-16-4)76-108(140-118)116-102(132-82-84(20-8)60-26-18-6)70-88(136-116)68-94-110(100(80-124)128-12)90-71-97(125-9)86(78-122)66-91(90)111(94)129/h75-86,91-92H,13-74,89-90H2,1-10H3;65-76,83-84H,13-64,81-82H2,1-8H3/b99-75-,100-76-,117-107+,118-108?;93-67-,94-68-,109-99?,110-100+.
What are the key properties of (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 4116.16 g/mol, XLogP of 83.15, 136 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-5-cyano-1-[cyano(isocyano)methylidene]-6-isocyano-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-[cyano(isocyano)methylidene]-6-isocyano-1-oxoindene-5-carbonitrile;2-[(2Z)-2-[[5-[11-[4-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-8,8-didodecyl-7-hexyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 167575498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).