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

C124H146F4N8O2S7 — CID 176624030

IUPAC(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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2sc3c(sc4c5c6nsnc6c6c7sc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)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
InChIInChI=1S/C124H146F4N8O2S7/c1-11-19-27-35-39-47-53-79(51-43-31-23-15-5)63-87-59-61-101(139-87)107-103(73-93-105(99(75-129)131-9)89-65-83-69-95(125)97(127)71-85(83)67-91(89)117(93)137)141-123-115-119(143-121(107)123)109-111-112(134-145-133-111)110-114(113(109)135(115)77-81(55-45-33-25-17-7)57-49-41-37-29-21-13-3)136(78-82(56-46-34-26-18-8)58-50-42-38-30-22-14-4)116-120(110)144-122-108(102-62-60-88(140-102)64-80(52-44-32-24-16-6)54-48-40-36-28-20-12-2)104(142-124(116)122)74-94-106(100(76-130)132-10)90-66-84-70-96(126)98(128)72-86(84)68-92(90)118(94)138/h59-62,65-74,79-82H,11-58,63-64,77-78H2,1-8H3/b93-73-,94-74-,105-99-,106-100+
InChIKeyBHUOGPQSCFDOQN-OAGTUJBCSA-N
MW2081.05 g/mol
LogP42.08
Rot. Bonds60

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-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]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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 176624030) has the molecular formula C124H146F4N8O2S7 and a molecular weight of 2081.05 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-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]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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
PubChem CID176624030
Molecular FormulaC124H146F4N8O2S7
Molecular Weight2081.05 g/mol
Exact Mass2078.95
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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2sc3c(sc4c5c6nsnc6c6c7sc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)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
InChIInChI=1S/C124H146F4N8O2S7/c1-11-19-27-35-39-47-53-79(51-43-31-23-15-5)63-87-59-61-101(139-87)107-103(73-93-105(99(75-129)131-9)89-65-83-69-95(125)97(127)71-85(83)67-91(89)117(93)137)141-123-115-119(143-121(107)123)109-111-112(134-145-133-111)110-114(113(109)135(115)77-81(55-45-33-25-17-7)57-49-41-37-29-21-13-3)136(78-82(56-46-34-26-18-8)58-50-42-38-30-22-14-4)116-120(110)144-122-108(102-62-60-88(140-102)64-80(52-44-32-24-16-6)54-48-40-36-28-20-12-2)104(142-124(116)122)74-94-106(100(76-130)132-10)90-66-84-70-96(126)98(128)72-86(84)68-92(90)118(94)138/h59-62,65-74,79-82H,11-58,63-64,77-78H2,1-8H3/b93-73-,94-74-,105-99-,106-100+
InChIKeyBHUOGPQSCFDOQN-OAGTUJBCSA-N
XLogP42.08
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds60
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002081.05
LogP ≤ 542.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

Analyze (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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile with MolForge

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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-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]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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 176624030) 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-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]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-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]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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2sc3c(sc4c5c6nsnc6c6c7sc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)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-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is BHUOGPQSCFDOQN-OAGTUJBCSA-N. The full InChI is InChI=1S/C124H146F4N8O2S7/c1-11-19-27-35-39-47-53-79(51-43-31-23-15-5)63-87-59-61-101(139-87)107-103(73-93-105(99(75-129)131-9)89-65-83-69-95(125)97(127)71-85(83)67-91(89)117(93)137)141-123-115-119(143-121(107)123)109-111-112(134-145-133-111)110-114(113(109)135(115)77-81(55-45-33-25-17-7)57-49-41-37-29-21-13-3)136(78-82(56-46-34-26-18-8)58-50-42-38-30-22-14-4)116-120(110)144-122-108(102-62-60-88(140-102)64-80(52-44-32-24-16-6)54-48-40-36-28-20-12-2)104(142-124(116)122)74-94-106(100(76-130)132-10)90-66-84-70-96(126)98(128)72-86(84)68-92(90)118(94)138/h59-62,65-74,79-82H,11-58,63-64,77-78H2,1-8H3/b93-73-,94-74-,105-99-,106-100+.
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-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]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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 2081.05 g/mol, XLogP of 42.08, 60 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-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]methylidene]-6,7-difluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 176624030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).