2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide

C25H21FN2O — CID 56697640

IUPAC2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1F)C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C25H21FN2O/c1-15(27-28-25(29)20-12-6-7-13-23(20)26)21-14-22-16-8-2-4-10-18(16)24(21)19-11-5-3-9-17(19)22/h2-13,21-22,24H,14H2,1H3,(H,28,29)/b27-15+
InChIKeyYBLGZIUSEFGTBU-JFLMPSFJSA-N
MW384.45 g/mol
LogP5.23
Rot. Bonds3

About 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide

2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide (PubChem CID 56697640) has the molecular formula C25H21FN2O and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide
PubChem CID56697640
Molecular FormulaC25H21FN2O
Molecular Weight384.45 g/mol
Exact Mass384.16
IUPAC Name2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1F)C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C25H21FN2O/c1-15(27-28-25(29)20-12-6-7-13-23(20)26)21-14-22-16-8-2-4-10-18(16)24(21)19-11-5-3-9-17(19)22/h2-13,21-22,24H,14H2,1H3,(H,28,29)/b27-15+
InChIKeyYBLGZIUSEFGTBU-JFLMPSFJSA-N
XLogP5.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide?
The IUPAC name of 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide (CID 56697640) is 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide?
The canonical SMILES for 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccccc1F)C1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide?
The InChIKey is YBLGZIUSEFGTBU-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H21FN2O/c1-15(27-28-25(29)20-12-6-7-13-23(20)26)21-14-22-16-8-2-4-10-18(16)24(21)19-11-5-3-9-17(19)22/h2-13,21-22,24H,14H2,1H3,(H,28,29)/b27-15+.
What are the key properties of 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide?
2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide has a molecular weight of 384.45 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]benzamide is sourced from PubChem (CID 56697640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).