(2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

C98H98F8N8O2S6Se — CID 176851340

IUPAC(2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/C=C/c2sc3c(sc4c5c6n[se]nc6c6c7sc8c(SCCCCCCCCC)c(/C=C/C=C9\C(=O)c%10c(c(F)c%11cc(F)c(F)cc%11c%10F)\C9=C(/C#N)[N+]#[C-])sc8c7n(CC(CCCC)CCCCCC)c6c5n(CC(CCCC)CCCCCC)c34)c2SCCCCCCCCC)/C(=O)c2c/1c(F)c1cc(F)c(F)cc1c2F
InChIInChI=1S/C98H98F8N8O2S6Se/c1-9-15-21-25-27-29-33-45-117-91-69(43-35-41-57-71(67(51-107)109-7)73-75(89(57)115)81(105)61-49-65(101)63(99)47-59(61)79(73)103)119-95-87-93(121-97(91)95)77-83-84(112-123-111-83)78-86(85(77)113(87)53-55(37-19-13-5)39-31-23-17-11-3)114(54-56(38-20-14-6)40-32-24-18-12-4)88-94(78)122-98-92(118-46-34-30-28-26-22-16-10-2)70(120-96(88)98)44-36-42-58-72(68(52-108)110-8)74-76(90(58)116)82(106)62-50-66(102)64(100)48-60(62)80(74)104/h35-36,41-44,47-50,55-56H,9-34,37-40,45-46,53-54H2,1-6H3/b43-35+,44-36+,57-41-,58-42-,71-67-,72-68+
InChIKeyMTJXDJFIPGQXPN-OJBRKTFXSA-N
MW1843.26 g/mol
LogP32.09
Rot. Bonds42

About (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 176851340) has the molecular formula C98H98F8N8O2S6Se and a molecular weight of 1843.26 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
PubChem CID176851340
Molecular FormulaC98H98F8N8O2S6Se
Molecular Weight1843.26 g/mol
Exact Mass1842.52
IUPAC Name(2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/C=C/c2sc3c(sc4c5c6n[se]nc6c6c7sc8c(SCCCCCCCCC)c(/C=C/C=C9\C(=O)c%10c(c(F)c%11cc(F)c(F)cc%11c%10F)\C9=C(/C#N)[N+]#[C-])sc8c7n(CC(CCCC)CCCCCC)c6c5n(CC(CCCC)CCCCCC)c34)c2SCCCCCCCCC)/C(=O)c2c/1c(F)c1cc(F)c(F)cc1c2F
InChIInChI=1S/C98H98F8N8O2S6Se/c1-9-15-21-25-27-29-33-45-117-91-69(43-35-41-57-71(67(51-107)109-7)73-75(89(57)115)81(105)61-49-65(101)63(99)47-59(61)79(73)103)119-95-87-93(121-97(91)95)77-83-84(112-123-111-83)78-86(85(77)113(87)53-55(37-19-13-5)39-31-23-17-11-3)114(54-56(38-20-14-6)40-32-24-18-12-4)88-94(78)122-98-92(118-46-34-30-28-26-22-16-10-2)70(120-96(88)98)44-36-42-58-72(68(52-108)110-8)74-76(90(58)116)82(106)62-50-66(102)64(100)48-60(62)80(74)104/h35-36,41-44,47-50,55-56H,9-34,37-40,45-46,53-54H2,1-6H3/b43-35+,44-36+,57-41-,58-42-,71-67-,72-68+
InChIKeyMTJXDJFIPGQXPN-OJBRKTFXSA-N
XLogP32.09
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001843.26
LogP ≤ 532.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 176851340) is (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C/C=C/c2sc3c(sc4c5c6n[se]nc6c6c7sc8c(SCCCCCCCCC)c(/C=C/C=C9\C(=O)c%10c(c(F)c%11cc(F)c(F)cc%11c%10F)\C9=C(/C#N)[N+]#[C-])sc8c7n(CC(CCCC)CCCCCC)c6c5n(CC(CCCC)CCCCCC)c34)c2SCCCCCCCCC)/C(=O)c2c/1c(F)c1cc(F)c(F)cc1c2F.
What is the InChIKey of (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is MTJXDJFIPGQXPN-OJBRKTFXSA-N. The full InChI is InChI=1S/C98H98F8N8O2S6Se/c1-9-15-21-25-27-29-33-45-117-91-69(43-35-41-57-71(67(51-107)109-7)73-75(89(57)115)81(105)61-49-65(101)63(99)47-59(61)79(73)103)119-95-87-93(121-97(91)95)77-83-84(112-123-111-83)78-86(85(77)113(87)53-55(37-19-13-5)39-31-23-17-11-3)114(54-56(38-20-14-6)40-32-24-18-12-4)88-94(78)122-98-92(118-46-34-30-28-26-22-16-10-2)70(120-96(88)98)44-36-42-58-72(68(52-108)110-8)74-76(90(58)116)82(106)62-50-66(102)64(100)48-60(62)80(74)104/h35-36,41-44,47-50,55-56H,9-34,37-40,45-46,53-54H2,1-6H3/b43-35+,44-36+,57-41-,58-42-,71-67-,72-68+.
What are the key properties of (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1843.26 g/mol, XLogP of 32.09, 42 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-[(E)-3-[3,27-bis(2-butyloctyl)-23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-8,22-bis(nonylsulfanyl)-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]-4,6,7,9-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 176851340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).