(2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

C100H103F8N9O3S4 — CID 176851342

IUPAC(2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C=C\c2sc3c(sc4c5c6nn(CC(CC)CCCC)nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C/C=C9\C(=O)c%10cc%11c(F)c(F)c(F)c(F)c%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CC)CCCC)c6c5n(CC(CC)CCCC)c34)c2OCCCCCCCCC)\C(=O)c2cc3c(F)c(F)c(F)c(F)c3cc2\1
InChIInChI=1S/C100H103F8N9O3S4/c1-11-19-24-26-28-29-30-32-34-41-59-72(44-36-42-60-74(70(51-109)111-9)62-47-64-66(49-68(62)92(60)118)80(103)84(107)82(105)78(64)101)121-98-90-96(123-95(59)98)76-86-87(114-117(113-86)55-58(18-8)40-23-15-5)77-89(88(76)115(90)53-56(16-6)38-21-13-3)116(54-57(17-7)39-22-14-4)91-97(77)124-100-94(120-46-35-33-31-27-25-20-12-2)73(122-99(91)100)45-37-43-61-75(71(52-110)112-10)63-48-65-67(50-69(63)93(61)119)81(104)85(108)83(106)79(65)102/h36-37,42-45,47-50,56-58H,11-35,38-41,46,53-55H2,1-8H3/b44-36+,45-37+,60-42-,61-43-,74-70-,75-71+
InChIKeyDRHZIHZFGVGTDW-HFBSDSLLSA-N
MW1759.24 g/mol
LogP31.45
Rot. Bonds41

About (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 176851342) has the molecular formula C100H103F8N9O3S4 and a molecular weight of 1759.24 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
PubChem CID176851342
Molecular FormulaC100H103F8N9O3S4
Molecular Weight1759.24 g/mol
Exact Mass1757.69
IUPAC Name(2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\C=C\c2sc3c(sc4c5c6nn(CC(CC)CCCC)nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C/C=C9\C(=O)c%10cc%11c(F)c(F)c(F)c(F)c%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CC)CCCC)c6c5n(CC(CC)CCCC)c34)c2OCCCCCCCCC)\C(=O)c2cc3c(F)c(F)c(F)c(F)c3cc2\1
InChIInChI=1S/C100H103F8N9O3S4/c1-11-19-24-26-28-29-30-32-34-41-59-72(44-36-42-60-74(70(51-109)111-9)62-47-64-66(49-68(62)92(60)118)80(103)84(107)82(105)78(64)101)121-98-90-96(123-95(59)98)76-86-87(114-117(113-86)55-58(18-8)40-23-15-5)77-89(88(76)115(90)53-56(16-6)38-21-13-3)116(54-57(17-7)39-22-14-4)91-97(77)124-100-94(120-46-35-33-31-27-25-20-12-2)73(122-99(91)100)45-37-43-61-75(71(52-110)112-10)63-48-65-67(50-69(63)93(61)119)81(104)85(108)83(106)79(65)102/h36-37,42-45,47-50,56-58H,11-35,38-41,46,53-55H2,1-8H3/b44-36+,45-37+,60-42-,61-43-,74-70-,75-71+
InChIKeyDRHZIHZFGVGTDW-HFBSDSLLSA-N
XLogP31.45
TPSA140.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.24
LogP ≤ 531.45
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 176851342) is (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\C=C\c2sc3c(sc4c5c6nn(CC(CC)CCCC)nc6c6c7sc8c(CCCCCCCCCCC)c(/C=C/C=C9\C(=O)c%10cc%11c(F)c(F)c(F)c(F)c%11cc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CC)CCCC)c6c5n(CC(CC)CCCC)c34)c2OCCCCCCCCC)\C(=O)c2cc3c(F)c(F)c(F)c(F)c3cc2\1.
What is the InChIKey of (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is DRHZIHZFGVGTDW-HFBSDSLLSA-N. The full InChI is InChI=1S/C100H103F8N9O3S4/c1-11-19-24-26-28-29-30-32-34-41-59-72(44-36-42-60-74(70(51-109)111-9)62-47-64-66(49-68(62)92(60)118)80(103)84(107)82(105)78(64)101)121-98-90-96(123-95(59)98)76-86-87(114-117(113-86)55-58(18-8)40-23-15-5)77-89(88(76)115(90)53-56(16-6)38-21-13-3)116(54-57(17-7)39-22-14-4)91-97(77)124-100-94(120-46-35-33-31-27-25-20-12-2)73(122-99(91)100)45-37-43-61-75(71(52-110)112-10)63-48-65-67(50-69(63)93(61)119)81(104)85(108)83(106)79(65)102/h36-37,42-45,47-50,56-58H,11-35,38-41,46,53-55H2,1-8H3/b44-36+,45-37+,60-42-,61-43-,74-70-,75-71+.
What are the key properties of (2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1759.24 g/mol, XLogP of 31.45, 41 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-[23-[(E,3Z)-3-[(1Z)-1-[cyano(isocyano)methylidene]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,15,27-tris(2-ethylhexyl)-22-nonoxy-8-undecyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[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]-5,6,7,8-tetrafluoro-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 176851342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).