(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile

C76H64N8O6 — CID 87688323

IUPAC(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(-c3cc4c5c(ccc6c7c(-c8ccc(/C=C/C9=C(C#N)/C(=C(\C#N)[N+]#[C-])OC9(C)C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(CCCCCCCC)C8=O)C(=O)N(CCCCCCCC)C4=O)cc2)C(C)(C)O/C1=C(\C#N)[N+]#[C-]
InChIInChI=1S/C76H64N8O6/c1-10-12-14-16-18-20-38-83-71(85)51-35-33-50-63-54(48-30-24-46(25-31-48)27-37-59-68(82-9)70(61(44-79)81-8)90-76(59,5)6)41-56-65-52(72(86)84(74(56)88)39-21-19-17-15-13-11-2)34-32-49(67(63)65)62-53(40-55(73(83)87)64(51)66(50)62)47-28-22-45(23-29-47)26-36-58-57(42-77)69(60(43-78)80-7)89-75(58,3)4/h22-37,40-41H,10-21,38-39H2,1-6H3/b36-26+,37-27+,69-60-,70-61+
InChIKeyVERMBDAUHBJBDO-ZOLHJWHKSA-N
MW1185.40 g/mol
LogP17.93
Rot. Bonds20

About (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile

(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile (PubChem CID 87688323) has the molecular formula C76H64N8O6 and a molecular weight of 1185.40 g/mol. Its IUPAC name is (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
PubChem CID87688323
Molecular FormulaC76H64N8O6
Molecular Weight1185.40 g/mol
Exact Mass1184.49
IUPAC Name(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(-c3cc4c5c(ccc6c7c(-c8ccc(/C=C/C9=C(C#N)/C(=C(\C#N)[N+]#[C-])OC9(C)C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(CCCCCCCC)C8=O)C(=O)N(CCCCCCCC)C4=O)cc2)C(C)(C)O/C1=C(\C#N)[N+]#[C-]
InChIInChI=1S/C76H64N8O6/c1-10-12-14-16-18-20-38-83-71(85)51-35-33-50-63-54(48-30-24-46(25-31-48)27-37-59-68(82-9)70(61(44-79)81-8)90-76(59,5)6)41-56-65-52(72(86)84(74(56)88)39-21-19-17-15-13-11-2)34-32-49(67(63)65)62-53(40-55(73(83)87)64(51)66(50)62)47-28-22-45(23-29-47)26-36-58-57(42-77)69(60(43-78)80-7)89-75(58,3)4/h22-37,40-41H,10-21,38-39H2,1-6H3/b36-26+,37-27+,69-60-,70-61+
InChIKeyVERMBDAUHBJBDO-ZOLHJWHKSA-N
XLogP17.93
TPSA177.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.40
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The IUPAC name of (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile (CID 87688323) is (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile is [C-]#[N+]C1=C(/C=C/c2ccc(-c3cc4c5c(ccc6c7c(-c8ccc(/C=C/C9=C(C#N)/C(=C(\C#N)[N+]#[C-])OC9(C)C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(CCCCCCCC)C8=O)C(=O)N(CCCCCCCC)C4=O)cc2)C(C)(C)O/C1=C(\C#N)[N+]#[C-].
What is the InChIKey of (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The InChIKey is VERMBDAUHBJBDO-ZOLHJWHKSA-N. The full InChI is InChI=1S/C76H64N8O6/c1-10-12-14-16-18-20-38-83-71(85)51-35-33-50-63-54(48-30-24-46(25-31-48)27-37-59-68(82-9)70(61(44-79)81-8)90-76(59,5)6)41-56-65-52(72(86)84(74(56)88)39-21-19-17-15-13-11-2)34-32-49(67(63)65)62-53(40-55(73(83)87)64(51)66(50)62)47-28-22-45(23-29-47)26-36-58-57(42-77)69(60(43-78)80-7)89-75(58,3)4/h22-37,40-41H,10-21,38-39H2,1-6H3/b36-26+,37-27+,69-60-,70-61+.
What are the key properties of (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile has a molecular weight of 1185.40 g/mol, XLogP of 17.93, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 87688323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).