2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile

C124H146F4N8O2S7 — CID 176624054

IUPAC2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile
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%10C9=C(C#N)C#N)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/c1-10-18-26-34-38-46-52-79(50-42-30-22-14-5)62-88-58-60-101(139-88)107-103(72-94-105(87(74-129)75-130)90-64-83-68-96(125)98(127)70-85(83)66-92(90)117(94)137)141-123-115-119(143-121(107)123)109-111-112(134-145-133-111)110-114(113(109)135(115)77-81(54-44-32-24-16-7)56-48-40-36-28-20-12-3)136(78-82(55-45-33-25-17-8)57-49-41-37-29-21-13-4)116-120(110)144-122-108(102-61-59-89(140-102)63-80(51-43-31-23-15-6)53-47-39-35-27-19-11-2)104(142-124(116)122)73-95-106(100(76-131)132-9)91-65-84-69-97(126)99(128)71-86(84)67-93(91)118(95)138/h58-61,64-73,79-82H,10-57,62-63,77-78H2,1-8H3/b94-72-,95-73-,106-100-
InChIKeyGBKQFZSTAXWXMW-NBAWGLIDSA-N
MW2081.05 g/mol
LogP41.73
Rot. Bonds60

About 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile

2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile (PubChem CID 176624054) has the molecular formula C124H146F4N8O2S7 and a molecular weight of 2081.05 g/mol. Its IUPAC name is 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile
PubChem CID176624054
Molecular FormulaC124H146F4N8O2S7
Molecular Weight2081.05 g/mol
Exact Mass2078.95
IUPAC Name2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile
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%10C9=C(C#N)C#N)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/c1-10-18-26-34-38-46-52-79(50-42-30-22-14-5)62-88-58-60-101(139-88)107-103(72-94-105(87(74-129)75-130)90-64-83-68-96(125)98(127)70-85(83)66-92(90)117(94)137)141-123-115-119(143-121(107)123)109-111-112(134-145-133-111)110-114(113(109)135(115)77-81(54-44-32-24-16-7)56-48-40-36-28-20-12-3)136(78-82(55-45-33-25-17-8)57-49-41-37-29-21-13-4)116-120(110)144-122-108(102-61-59-89(140-102)63-80(51-43-31-23-15-6)53-47-39-35-27-19-11-2)104(142-124(116)122)73-95-106(100(76-131)132-9)91-65-84-69-97(126)99(128)71-86(84)67-93(91)118(95)138/h58-61,64-73,79-82H,10-57,62-63,77-78H2,1-8H3/b94-72-,95-73-,106-100-
InChIKeyGBKQFZSTAXWXMW-NBAWGLIDSA-N
XLogP41.73
TPSA145.51 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds60
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002081.05
LogP ≤ 541.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile (CID 176624054) is 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile 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%10C9=C(C#N)C#N)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 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile?
The InChIKey is GBKQFZSTAXWXMW-NBAWGLIDSA-N. The full InChI is InChI=1S/C124H146F4N8O2S7/c1-10-18-26-34-38-46-52-79(50-42-30-22-14-5)62-88-58-60-101(139-88)107-103(72-94-105(87(74-129)75-130)90-64-83-68-96(125)98(127)70-85(83)66-92(90)117(94)137)141-123-115-119(143-121(107)123)109-111-112(134-145-133-111)110-114(113(109)135(115)77-81(54-44-32-24-16-7)56-48-40-36-28-20-12-3)136(78-82(55-45-33-25-17-8)57-49-41-37-29-21-13-4)116-120(110)144-122-108(102-61-59-89(140-102)63-80(51-43-31-23-15-6)53-47-39-35-27-19-11-2)104(142-124(116)122)73-95-106(100(76-131)132-9)91-65-84-69-97(126)99(128)71-86(84)67-93(91)118(95)138/h58-61,64-73,79-82H,10-57,62-63,77-78H2,1-8H3/b94-72-,95-73-,106-100-.
What are the key properties of 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile?
2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile has a molecular weight of 2081.05 g/mol, XLogP of 41.73, 60 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[23-[(Z)-[(1Z)-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]propanedinitrile is sourced from PubChem (CID 176624054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).