2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile

C47H46N4O2 — CID 163763126

IUPAC2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile
SMILESCOc1c(/C=C/C2=CC(=C(C#N)C#N)C=C(CCc3ccc(N(c4ccccc4)c4ccccc4)cc3)O2)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C47H46N4O2/c1-46(2)24-26-50-27-25-47(3,4)43-44(50)42(46)30-34(45(43)52-5)19-23-41-29-35(36(31-48)32-49)28-40(53-41)22-18-33-16-20-39(21-17-33)51(37-12-8-6-9-13-37)38-14-10-7-11-15-38/h6-17,19-21,23,28-30H,18,22,24-27H2,1-5H3/b23-19+
InChIKeyLZXYXZMZTFSUQD-FCDQGJHFSA-N
MW698.91 g/mol
LogP11.12
Rot. Bonds9

About 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile (PubChem CID 163763126) has the molecular formula C47H46N4O2 and a molecular weight of 698.91 g/mol. Its IUPAC name is 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile
PubChem CID163763126
Molecular FormulaC47H46N4O2
Molecular Weight698.91 g/mol
Exact Mass698.36
IUPAC Name2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile
SMILESCOc1c(/C=C/C2=CC(=C(C#N)C#N)C=C(CCc3ccc(N(c4ccccc4)c4ccccc4)cc3)O2)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C47H46N4O2/c1-46(2)24-26-50-27-25-47(3,4)43-44(50)42(46)30-34(45(43)52-5)19-23-41-29-35(36(31-48)32-49)28-40(53-41)22-18-33-16-20-39(21-17-33)51(37-12-8-6-9-13-37)38-14-10-7-11-15-38/h6-17,19-21,23,28-30H,18,22,24-27H2,1-5H3/b23-19+
InChIKeyLZXYXZMZTFSUQD-FCDQGJHFSA-N
XLogP11.12
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 511.12
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 89279327
(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile
CID 59700494
(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile
CID 59700498
2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 89279316
(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile
CID 59700476
2-[2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethyl]chromen-4-ylidene]propanedinitrile
CID 146603319
2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 147367501
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961079
2-[2-but-3-enyl-6-[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]-2-isocyanoacetonitrile
CID 76724294
(2E)-2-isocyano-2-[2-phenyl-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 59918809
2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961177
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile (CID 163763126) is 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile is COc1c(/C=C/C2=CC(=C(C#N)C#N)C=C(CCc3ccc(N(c4ccccc4)c4ccccc4)cc3)O2)cc2c3c1C(C)(C)CCN3CCC2(C)C.
What is the InChIKey of 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is LZXYXZMZTFSUQD-FCDQGJHFSA-N. The full InChI is InChI=1S/C47H46N4O2/c1-46(2)24-26-50-27-25-47(3,4)43-44(50)42(46)30-34(45(43)52-5)19-23-41-29-35(36(31-48)32-49)28-40(53-41)22-18-33-16-20-39(21-17-33)51(37-12-8-6-9-13-37)38-14-10-7-11-15-38/h6-17,19-21,23,28-30H,18,22,24-27H2,1-5H3/b23-19+.
What are the key properties of 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 698.91 g/mol, XLogP of 11.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[2-[4-(N-phenylanilino)phenyl]ethyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 163763126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).