(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-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

C128H150F4N8O2S7 — CID 176851343

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-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]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-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 176851343) has the molecular formula C128H150F4N8O2S7 and a molecular weight of 2133.12 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-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]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-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 176851343
• Molecular Formula: C128H150F4N8O2S7
• Molecular Weight: 2133.12 g/mol
• Exact Mass: 2130.99
• 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-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]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(sc4c5c6nsnc6c6c7sc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)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)c2-c2ccc(CC(CCCCCC)CCCCCCCC)s2)\C(=O)c2cc3cc(F)c(F)cc3cc2\1
• InChI: InChI=1S/C128H150F4N8O2S7/c1-11-19-27-35-39-47-55-83(53-43-31-23-15-5)69-91-65-67-107(143-91)111-105(63-51-61-93-109(103(79-133)135-9)95-71-87-75-99(129)101(131)77-89(87)73-97(95)121(93)141)145-127-119-123(147-125(111)127)113-115-116(138-149-137-115)114-118(117(113)139(119)81-85(57-45-33-25-17-7)59-49-41-37-29-21-13-3)140(82-86(58-46-34-26-18-8)60-50-42-38-30-22-14-4)120-124(114)148-126-112(108-68-66-92(144-108)70-84(54-44-32-24-16-6)56-48-40-36-28-20-12-2)106(146-128(120)126)64-52-62-94-110(104(80-134)136-10)96-72-88-76-100(130)102(132)78-90(88)74-98(96)122(94)142/h51-52,61-68,71-78,83-86H,11-50,53-60,69-70,81-82H2,1-8H3/b63-51+,64-52+,93-61-,94-62-,109-103-,110-104+
• InChIKey: SRZAVGZNQYQHAA-SZPZPBCFSA-N
• XLogP: 43.19
• TPSA: 126.08 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 62
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2133.12
LogP ≤ 5	43.19
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 (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-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]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-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 176851343) 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-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]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-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]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-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]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(sc4c5c6nsnc6c6c7sc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)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)c2-c2ccc(CC(CCCCCC)CCCCCCCC)s2)\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-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is SRZAVGZNQYQHAA-SZPZPBCFSA-N. The full InChI is InChI=1S/C128H150F4N8O2S7/c1-11-19-27-35-39-47-55-83(53-43-31-23-15-5)69-91-65-67-107(143-91)111-105(63-51-61-93-109(103(79-133)135-9)95-71-87-75-99(129)101(131)77-89(87)73-97(95)121(93)141)145-127-119-123(147-125(111)127)113-115-116(138-149-137-115)114-118(117(113)139(119)81-85(57-45-33-25-17-7)59-49-41-37-29-21-13-3)140(82-86(58-46-34-26-18-8)60-50-42-38-30-22-14-4)120-124(114)148-126-112(108-68-66-92(144-108)70-84(54-44-32-24-16-6)56-48-40-36-28-20-12-2)106(146-128(120)126)64-52-62-94-110(104(80-134)136-10)96-72-88-76-100(130)102(132)78-90(88)74-98(96)122(94)142/h51-52,61-68,71-78,83-86H,11-50,53-60,69-70,81-82H2,1-8H3/b63-51+,64-52+,93-61-,94-62-,109-103-,110-104+.

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-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]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-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 2133.12 g/mol, XLogP of 43.19, 62 rotatable bonds, 0 hydrogen bond donors, and 15 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-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]prop-2-enylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 176851343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).