N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide

C27H21N3O — CID 67553490

IUPACN'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide
SMILESCON1Cc2ccccc2-c2c(/C(N)=N/c3ccc4c5c(cccc35)C=C4)cccc21
InChIInChI=1S/C27H21N3O/c1-31-30-16-19-6-2-3-8-20(19)26-22(10-5-11-24(26)30)27(28)29-23-15-14-18-13-12-17-7-4-9-21(23)25(17)18/h2-15H,16H2,1H3,(H2,28,29)
InChIKeyIWFBOWCBWYSWNS-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.91
Rot. Bonds3

About N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide

N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide (PubChem CID 67553490) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide.

Molecular Properties

Compound NameN'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide
PubChem CID67553490
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC NameN'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide
SMILESCON1Cc2ccccc2-c2c(/C(N)=N/c3ccc4c5c(cccc35)C=C4)cccc21
InChIInChI=1S/C27H21N3O/c1-31-30-16-19-6-2-3-8-20(19)26-22(10-5-11-24(26)30)27(28)29-23-15-14-18-13-12-17-7-4-9-21(23)25(17)18/h2-15H,16H2,1H3,(H2,28,29)
InChIKeyIWFBOWCBWYSWNS-UHFFFAOYSA-N
XLogP5.91
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide?
The IUPAC name of N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide (CID 67553490) is N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide.
What is the SMILES notation for N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide?
The canonical SMILES for N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide is CON1Cc2ccccc2-c2c(/C(N)=N/c3ccc4c5c(cccc35)C=C4)cccc21.
What is the InChIKey of N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide?
The InChIKey is IWFBOWCBWYSWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c1-31-30-16-19-6-2-3-8-20(19)26-22(10-5-11-24(26)30)27(28)29-23-15-14-18-13-12-17-7-4-9-21(23)25(17)18/h2-15H,16H2,1H3,(H2,28,29).
What are the key properties of N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide?
N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide has a molecular weight of 403.49 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acenaphthylen-5-yl-5-methoxy-6H-phenanthridine-1-carboximidamide is sourced from PubChem (CID 67553490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).