(2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

C110H126F4N8O2S4Se — CID 176851341

About (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 176851341) has the molecular formula C110H126F4N8O2S4Se and a molecular weight of 1875.49 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 176851341
• Molecular Formula: C110H126F4N8O2S4Se
• Molecular Weight: 1875.49 g/mol
• Exact Mass: 1874.80
• IUPAC Name: (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\C=C\c2sc3c(sc4c5c6n[se]nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CCCCCC)CCCCCCCC)c6c5n(CC(CCCCCC)CCCCCCCC)c34)c2CCCCCCCCCCC)\C(=O)c2cc3cc(F)c(F)cc3cc2\1
• InChI: InChI=1S/C110H126F4N8O2S4Se/c1-9-15-21-27-31-33-35-39-45-53-77-91(57-47-55-79-93(89(67-115)117-7)81-59-73-63-85(111)87(113)65-75(73)61-83(81)103(79)123)125-109-101-107(127-105(77)109)95-97-98(120-129-119-97)96-100(99(95)121(101)69-71(49-41-25-19-13-5)51-43-37-29-23-17-11-3)122(70-72(50-42-26-20-14-6)52-44-38-30-24-18-12-4)102-108(96)128-106-78(54-46-40-36-34-32-28-22-16-10-2)92(126-110(102)106)58-48-56-80-94(90(68-116)118-8)82-60-74-64-86(112)88(114)66-76(74)62-84(82)104(80)124/h47-48,55-66,71-72H,9-46,49-54,69-70H2,1-6H3/b57-47+,58-48+,79-55-,80-56-,93-89-,94-90+
• InChIKey: UMOWYMPPGRQYPL-WEGORQGESA-N
• XLogP: 35.12
• TPSA: 126.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 52
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.49
LogP ≤ 5	35.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 176851341) is (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\C=C\c2sc3c(sc4c5c6n[se]nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C/C=C9\C(=O)c%10cc%11cc(F)c(F)cc%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CCCCCC)CCCCCCCC)c6c5n(CC(CCCCCC)CCCCCCCC)c34)c2CCCCCCCCCCC)\C(=O)c2cc3cc(F)c(F)cc3cc2\1.

What is the InChIKey of (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is UMOWYMPPGRQYPL-WEGORQGESA-N. The full InChI is InChI=1S/C110H126F4N8O2S4Se/c1-9-15-21-27-31-33-35-39-45-53-77-91(57-47-55-79-93(89(67-115)117-7)81-59-73-63-85(111)87(113)65-75(73)61-83(81)103(79)123)125-109-101-107(127-105(77)109)95-97-98(120-129-119-97)96-100(99(95)121(101)69-71(49-41-25-19-13-5)51-43-37-29-23-17-11-3)122(70-72(50-42-26-20-14-6)52-44-38-30-24-18-12-4)102-108(96)128-106-78(54-46-40-36-34-32-28-22-16-10-2)92(126-110(102)106)58-48-56-80-94(90(68-116)118-8)82-60-74-64-86(112)88(114)66-76(74)62-84(82)104(80)124/h47-48,55-66,71-72H,9-46,49-54,69-70H2,1-6H3/b57-47+,58-48+,79-55-,80-56-,93-89-,94-90+.

What are the key properties of (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1875.49 g/mol, XLogP of 35.12, 52 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,27-bis(2-hexyldecyl)-8,22-di(undecyl)-6,10,20,24-tetrathia-15-selena-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 176851341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).