(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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile

C48H52N4O3 — CID 23385454

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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C48H52N4O3/c1-29-34(44(53)55-43-35(29)27-38-42-40(43)48(8,9)18-22-52(42)21-17-47(38,6)7)14-13-33-26-31(39(28-49)50-10)25-32(54-33)12-11-30-23-36-41-37(24-30)46(4,5)16-20-51(41)19-15-45(36,2)3/h11-14,23-27H,15-22H2,1-9H3/b12-11+,14-13+,39-31+
InChIKeySDUSXKKBWSWOJX-PZNRRNPFSA-N
MW732.97 g/mol
LogP10.66
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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile (PubChem CID 23385454) has the molecular formula C48H52N4O3 and a molecular weight of 732.97 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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
PubChem CID23385454
Molecular FormulaC48H52N4O3
Molecular Weight732.97 g/mol
Exact Mass732.40
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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C48H52N4O3/c1-29-34(44(53)55-43-35(29)27-38-42-40(43)48(8,9)18-22-52(42)21-17-47(38,6)7)14-13-33-26-31(39(28-49)50-10)25-32(54-33)12-11-30-23-36-41-37(24-30)46(4,5)16-20-51(41)19-15-45(36,2)3/h11-14,23-27H,15-22H2,1-9H3/b12-11+,14-13+,39-31+
InChIKeySDUSXKKBWSWOJX-PZNRRNPFSA-N
XLogP10.66
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile (CID 23385454) 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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile?
The InChIKey is SDUSXKKBWSWOJX-PZNRRNPFSA-N. The full InChI is InChI=1S/C48H52N4O3/c1-29-34(44(53)55-43-35(29)27-38-42-40(43)48(8,9)18-22-52(42)21-17-47(38,6)7)14-13-33-26-31(39(28-49)50-10)25-32(54-33)12-11-30-23-36-41-37(24-30)46(4,5)16-20-51(41)19-15-45(36,2)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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile has a molecular weight of 732.97 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 23385454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).