(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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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

C92H82F4N8O2S7 — CID 176624050

About (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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

(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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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 (PubChem CID 176624050) has the molecular formula C92H82F4N8O2S7 and a molecular weight of 1632.18 g/mol. Its IUPAC name is (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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.

Molecular Properties

• Compound Name: (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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
• PubChem CID: 176624050
• Molecular Formula: C92H82F4N8O2S7
• Molecular Weight: 1632.18 g/mol
• Exact Mass: 1630.45
• IUPAC Name: (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2sc3c(sc4c5c6nsnc6c6c7sc8c(-c9ccc(CC(CC)CCCC)s9)c(/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CC)CCCC)c6c5n(CC(CC)CCCC)c34)c2-c2ccc(CC(CC)CCCC)s2)\C(=O)c2cc3cc(F)c(F)cc3cc2\1
• InChI: InChI=1S/C92H82F4N8O2S7/c1-11-19-23-47(15-5)31-55-27-29-69(107-55)75-71(41-61-73(67(43-97)99-9)57-33-51-37-63(93)65(95)39-53(51)35-59(57)85(61)105)109-91-83-87(111-89(75)91)77-79-80(102-113-101-79)78-82(81(77)103(83)45-49(17-7)25-21-13-3)104(46-50(18-8)26-22-14-4)84-88(78)112-90-76(70-30-28-56(108-70)32-48(16-6)24-20-12-2)72(110-92(84)90)42-62-74(68(44-98)100-10)58-34-52-38-64(94)66(96)40-54(52)36-60(58)86(62)106/h27-30,33-42,47-50H,11-26,31-32,45-46H2,1-8H3/b61-41-,62-42-,73-67-,74-68+
• InChIKey: QIAMIHHTWHYHRX-FYNOCSJYSA-N
• XLogP: 29.60
• TPSA: 126.08 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.18
LogP ≤ 5	29.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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?

The IUPAC name of (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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 176624050) is (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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.

What is the SMILES notation for (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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?

The canonical SMILES for (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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 is [C-]#[N+]/C(C#N)=C1C(=C\c2sc3c(sc4c5c6nsnc6c6c7sc8c(-c9ccc(CC(CC)CCCC)s9)c(/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CC)CCCC)c6c5n(CC(CC)CCCC)c34)c2-c2ccc(CC(CC)CCCC)s2)\C(=O)c2cc3cc(F)c(F)cc3cc2\1.

What is the InChIKey of (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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?

The InChIKey is QIAMIHHTWHYHRX-FYNOCSJYSA-N. The full InChI is InChI=1S/C92H82F4N8O2S7/c1-11-19-23-47(15-5)31-55-27-29-69(107-55)75-71(41-61-73(67(43-97)99-9)57-33-51-37-63(93)65(95)39-53(51)35-59(57)85(61)105)109-91-83-87(111-89(75)91)77-79-80(102-113-101-79)78-82(81(77)103(83)45-49(17-7)25-21-13-3)104(46-50(18-8)26-22-14-4)84-88(78)112-90-76(70-30-28-56(108-70)32-48(16-6)24-20-12-2)72(110-92(84)90)42-62-74(68(44-98)100-10)58-34-52-38-64(94)66(96)40-54(52)36-60(58)86(62)106/h27-30,33-42,47-50H,11-26,31-32,45-46H2,1-8H3/b61-41-,62-42-,73-67-,74-68+.

What are the key properties of (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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?

(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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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 has a molecular weight of 1632.18 g/mol, XLogP of 29.60, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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-ethylhexyl)-8,22-bis[5-(2-ethylhexyl)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 is sourced from PubChem (CID 176624050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).