(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile

C51H52N4O5 — CID 23385456

IUPAC(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=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
InChIInChI=1S/C51H52N4O5/c1-29-35(47(57)60-45-36(29)27-38-43-41(45)51(8,9)18-22-55(43)20-16-49(38,4)5)14-13-34-25-31(39(28-52)53-10)24-33(58-34)12-11-30-23-32-26-37-42-40(44(32)59-46(30)56)50(6,7)17-21-54(42)19-15-48(37,2)3/h11-14,23-27H,15-22H2,1-9H3/b12-11+,14-13+,39-31+
InChIKeyJCLOTGFSEJUGDN-PZNRRNPFSA-N
MW801.00 g/mol
LogP10.77
Rot. Bonds4

About (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile

(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile (PubChem CID 23385456) has the molecular formula C51H52N4O5 and a molecular weight of 801.00 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile
PubChem CID23385456
Molecular FormulaC51H52N4O5
Molecular Weight801.00 g/mol
Exact Mass800.39
IUPAC Name(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=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
InChIInChI=1S/C51H52N4O5/c1-29-35(47(57)60-45-36(29)27-38-43-41(45)51(8,9)18-22-55(43)20-16-49(38,4)5)14-13-34-25-31(39(28-52)53-10)24-33(58-34)12-11-30-23-32-26-37-42-40(44(32)59-46(30)56)50(6,7)17-21-54(42)19-15-48(37,2)3/h11-14,23-27H,15-22H2,1-9H3/b12-11+,14-13+,39-31+
InChIKeyJCLOTGFSEJUGDN-PZNRRNPFSA-N
XLogP10.77
TPSA104.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile (CID 23385456) is (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=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.
What is the InChIKey of (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile?
The InChIKey is JCLOTGFSEJUGDN-PZNRRNPFSA-N. The full InChI is InChI=1S/C51H52N4O5/c1-29-35(47(57)60-45-36(29)27-38-43-41(45)51(8,9)18-22-55(43)20-16-49(38,4)5)14-13-34-25-31(39(28-52)53-10)24-33(58-34)12-11-30-23-32-26-37-42-40(44(32)59-46(30)56)50(6,7)17-21-54(42)19-15-48(37,2)3/h11-14,23-27H,15-22H2,1-9H3/b12-11+,14-13+,39-31+.
What are the key properties of (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile?
(2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile has a molecular weight of 801.00 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-[2-[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-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-4-ylidene]acetonitrile is sourced from PubChem (CID 23385456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).