5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C57H57N5O5 — CID 23385453

IUPAC5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILES[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C57H57N5O5/c1-32-38(53(64)67-50-39(32)31-41-48-45(50)57(8,9)22-26-62(48)24-20-55(41,4)5)18-17-37-29-34(46(58-10)51-59-42-13-11-12-14-43(42)60-51)28-36(65-37)16-15-33-27-35-30-40-47-44(49(35)66-52(33)63)56(6,7)21-25-61(47)23-19-54(40,2)3/h11-18,27-31H,19-26H2,1-9H3,(H,59,60)/b16-15+,18-17+,46-34+
InChIKeyNZPAOSVHNKHKJI-ZRPRHNOLSA-N
MW892.11 g/mol
LogP12.28
Rot. Bonds5

About 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 23385453) has the molecular formula C57H57N5O5 and a molecular weight of 892.11 g/mol. Its IUPAC name is 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID23385453
Molecular FormulaC57H57N5O5
Molecular Weight892.11 g/mol
Exact Mass891.44
IUPAC Name5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILES[C-]#[N+]/C(=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C57H57N5O5/c1-32-38(53(64)67-50-39(32)31-41-48-45(50)57(8,9)22-26-62(48)24-20-55(41,4)5)18-17-37-29-34(46(58-10)51-59-42-13-11-12-14-43(42)60-51)28-36(65-37)16-15-33-27-35-30-40-47-44(49(35)66-52(33)63)56(6,7)21-25-61(47)23-19-54(40,2)3/h11-18,27-31H,19-26H2,1-9H3,(H,59,60)/b16-15+,18-17+,46-34+
InChIKeyNZPAOSVHNKHKJI-ZRPRHNOLSA-N
XLogP12.28
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.11
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 23385453) is 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is [C-]#[N+]/C(=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2[nH]1.
What is the InChIKey of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is NZPAOSVHNKHKJI-ZRPRHNOLSA-N. The full InChI is InChI=1S/C57H57N5O5/c1-32-38(53(64)67-50-39(32)31-41-48-45(50)57(8,9)22-26-62(48)24-20-55(41,4)5)18-17-37-29-34(46(58-10)51-59-42-13-11-12-14-43(42)60-51)28-36(65-37)16-15-33-27-35-30-40-47-44(49(35)66-52(33)63)56(6,7)21-25-61(47)23-19-54(40,2)3/h11-18,27-31H,19-26H2,1-9H3,(H,59,60)/b16-15+,18-17+,46-34+.
What are the key properties of 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 892.11 g/mol, XLogP of 12.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(4E)-4-[1H-benzimidazol-2-yl(isocyano)methylidene]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-2-yl]ethenyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 23385453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).