(2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C93H99F4N5O2S7 — CID 162485775

IUPAC(2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc5sc6c7sc(-c8sc(-c9sc(/C=C%10\C(=O)c%11cc(F)c(F)cc%11\C%10=C(\C#N)[N+]#[C-])cc9CCCCCC)cc8CCCCCC)cc7n(C(CCCCCCCC)CCCCCCCC)c6c5s4)s3)s2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C93H99F4N5O2S7/c1-9-15-21-27-29-35-41-61(42-36-30-28-22-16-10-2)102-76-53-79(89-59(39-33-25-19-13-5)45-77(107-89)87-57(37-31-23-17-11-3)43-62(105-87)47-68-82(74(55-98)100-7)64-49-70(94)72(96)51-66(64)85(68)103)109-91(76)93-84(102)92-81(111-93)54-80(110-92)90-60(40-34-26-20-14-6)46-78(108-90)88-58(38-32-24-18-12-4)44-63(106-88)48-69-83(75(56-99)101-8)65-50-71(95)73(97)52-67(65)86(69)104/h43-54,61H,9-42H2,1-6H3/b68-47-,69-48-,82-74+,83-75-
InChIKeyRWHCTCFNJKPHSI-TTWDBOBFSA-N
MW1619.31 g/mol
LogP32.00
Rot. Bonds41

About (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 162485775) has the molecular formula C93H99F4N5O2S7 and a molecular weight of 1619.31 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID162485775
Molecular FormulaC93H99F4N5O2S7
Molecular Weight1619.31 g/mol
Exact Mass1617.58
IUPAC Name(2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc5sc6c7sc(-c8sc(-c9sc(/C=C%10\C(=O)c%11cc(F)c(F)cc%11\C%10=C(\C#N)[N+]#[C-])cc9CCCCCC)cc8CCCCCC)cc7n(C(CCCCCCCC)CCCCCCCC)c6c5s4)s3)s2)\C(=O)c2cc(F)c(F)cc2\1
InChIInChI=1S/C93H99F4N5O2S7/c1-9-15-21-27-29-35-41-61(42-36-30-28-22-16-10-2)102-76-53-79(89-59(39-33-25-19-13-5)45-77(107-89)87-57(37-31-23-17-11-3)43-62(105-87)47-68-82(74(55-98)100-7)64-49-70(94)72(96)51-66(64)85(68)103)109-91(76)93-84(102)92-81(111-93)54-80(110-92)90-60(40-34-26-20-14-6)46-78(108-90)88-58(38-32-24-18-12-4)44-63(106-88)48-69-83(75(56-99)101-8)65-50-71(95)73(97)52-67(65)86(69)104/h43-54,61H,9-42H2,1-6H3/b68-47-,69-48-,82-74+,83-75-
InChIKeyRWHCTCFNJKPHSI-TTWDBOBFSA-N
XLogP32.00
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.31
LogP ≤ 532.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 162485775) is (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc5sc6c7sc(-c8sc(-c9sc(/C=C%10\C(=O)c%11cc(F)c(F)cc%11\C%10=C(\C#N)[N+]#[C-])cc9CCCCCC)cc8CCCCCC)cc7n(C(CCCCCCCC)CCCCCCCC)c6c5s4)s3)s2)\C(=O)c2cc(F)c(F)cc2\1.
What is the InChIKey of (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is RWHCTCFNJKPHSI-TTWDBOBFSA-N. The full InChI is InChI=1S/C93H99F4N5O2S7/c1-9-15-21-27-29-35-41-61(42-36-30-28-22-16-10-2)102-76-53-79(89-59(39-33-25-19-13-5)45-77(107-89)87-57(37-31-23-17-11-3)43-62(105-87)47-68-82(74(55-98)100-7)64-49-70(94)72(96)51-66(64)85(68)103)109-91(76)93-84(102)92-81(111-93)54-80(110-92)90-60(40-34-26-20-14-6)46-78(108-90)88-58(38-32-24-18-12-4)44-63(106-88)48-69-83(75(56-99)101-8)65-50-71(95)73(97)52-67(65)86(69)104/h43-54,61H,9-42H2,1-6H3/b68-47-,69-48-,82-74+,83-75-.
What are the key properties of (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1619.31 g/mol, XLogP of 32.00, 41 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-[[5-[5-[4-[5-[5-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-14-heptadecan-9-yl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 162485775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).