2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

C120H138F4N8O2S7 — CID 174133842

About 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 174133842) has the molecular formula C120H138F4N8O2S7 and a molecular weight of 2024.94 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 174133842
• Molecular Formula: C120H138F4N8O2S7
• Molecular Weight: 2024.94 g/mol
• Exact Mass: 2022.89
• IUPAC Name: 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1/C(=C/c2sc(-c3sc4c(sc5c6c7nsnc7c7c8sc9c(CCCCCCCCCCC)c(-c%10cc(CCCCCCCCCCC)c(/C=C%11\C(=O)c%12cc%13cc(F)c(F)cc%13cc%12\C%11=C(\C#N)[N+]#[C-])s%10)sc9c8n(CC(CC)CCCC)c7c6n(CC(CC)CCCC)c45)c3CCCCCCCCCCC)cc2CCCCCCCCCCC)C(=O)c2cc3cc(F)c(F)cc3cc21
• InChI: InChI=1S/C120H138F4N8O2S7/c1-11-19-25-29-33-37-41-45-49-55-77-67-99(135-97(77)69-89-101(95(71-125)127-9)85-59-79-63-91(121)93(123)65-81(79)61-87(85)111(89)133)113-83(57-51-47-43-39-35-31-27-21-13-3)115-119(137-113)109-117(139-115)103-105-106(130-141-129-105)104-108(107(103)131(109)73-75(17-7)53-23-15-5)132(74-76(18-8)54-24-16-6)110-118(104)140-116-84(58-52-48-44-40-36-32-28-22-14-4)114(138-120(110)116)100-68-78(56-50-46-42-38-34-30-26-20-12-2)98(136-100)70-90-102(96(72-126)128-10)86-60-80-64-92(122)94(124)66-82(80)62-88(86)112(90)134/h59-70,75-76H,11-58,73-74H2,1-8H3/b89-69-,90-70-,101-95+,102-96?
• InChIKey: UIGWELIXCOGUJR-SKQNUVHDSA-N
• XLogP: 40.37
• TPSA: 126.08 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 56
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2024.94
LogP ≤ 5	40.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 174133842) is 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1/C(=C/c2sc(-c3sc4c(sc5c6c7nsnc7c7c8sc9c(CCCCCCCCCCC)c(-c%10cc(CCCCCCCCCCC)c(/C=C%11\C(=O)c%12cc%13cc(F)c(F)cc%13cc%12\C%11=C(\C#N)[N+]#[C-])s%10)sc9c8n(CC(CC)CCCC)c7c6n(CC(CC)CCCC)c45)c3CCCCCCCCCCC)cc2CCCCCCCCCCC)C(=O)c2cc3cc(F)c(F)cc3cc21.

What is the InChIKey of 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is UIGWELIXCOGUJR-SKQNUVHDSA-N. The full InChI is InChI=1S/C120H138F4N8O2S7/c1-11-19-25-29-33-37-41-45-49-55-77-67-99(135-97(77)69-89-101(95(71-125)127-9)85-59-79-63-91(121)93(123)65-81(79)61-87(85)111(89)133)113-83(57-51-47-43-39-35-31-27-21-13-3)115-119(137-113)109-117(139-115)103-105-106(130-141-129-105)104-108(107(103)131(109)73-75(17-7)53-23-15-5)132(74-76(18-8)54-24-16-6)110-118(104)140-116-84(58-52-48-44-40-36-32-28-22-14-4)114(138-120(110)116)100-68-78(56-50-46-42-38-34-30-26-20-12-2)98(136-100)70-90-102(96(72-126)128-10)86-60-80-64-92(122)94(124)66-82(80)62-88(86)112(90)134/h59-70,75-76H,11-58,73-74H2,1-8H3/b89-69-,90-70-,101-95+,102-96?.

What are the key properties of 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 2024.94 g/mol, XLogP of 40.37, 56 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-[23-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-4-undecylthiophen-2-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]-3-undecylthiophen-2-yl]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 174133842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).