N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine

C26H17N5O — CID 57404852

IUPACN-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine
SMILESc1ccc2/c(=N/c3ccncc3)cc3oc4cc(Nc5ccncc5)ccc4nc-3c2c1
InChIInChI=1S/C26H17N5O/c1-2-4-21-20(3-1)23(30-18-9-13-28-14-10-18)16-25-26(21)31-22-6-5-19(15-24(22)32-25)29-17-7-11-27-12-8-17/h1-16H,(H,27,29)/b30-23+
InChIKeyJXOVYEWJCIQBKC-JJKYIXSRSA-N
MW415.46 g/mol
LogP5.85
Rot. Bonds3

About N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine

N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine (PubChem CID 57404852) has the molecular formula C26H17N5O and a molecular weight of 415.46 g/mol. Its IUPAC name is N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound NameN-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine
PubChem CID57404852
Molecular FormulaC26H17N5O
Molecular Weight415.46 g/mol
Exact Mass415.14
IUPAC NameN-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine
SMILESc1ccc2/c(=N/c3ccncc3)cc3oc4cc(Nc5ccncc5)ccc4nc-3c2c1
InChIInChI=1S/C26H17N5O/c1-2-4-21-20(3-1)23(30-18-9-13-28-14-10-18)16-25-26(21)31-22-6-5-19(15-24(22)32-25)29-17-7-11-27-12-8-17/h1-16H,(H,27,29)/b30-23+
InChIKeyJXOVYEWJCIQBKC-JJKYIXSRSA-N
XLogP5.85
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine?
The IUPAC name of N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine (CID 57404852) is N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine.
What is the SMILES notation for N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine?
The canonical SMILES for N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine is c1ccc2/c(=N/c3ccncc3)cc3oc4cc(Nc5ccncc5)ccc4nc-3c2c1.
What is the InChIKey of N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine?
The InChIKey is JXOVYEWJCIQBKC-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H17N5O/c1-2-4-21-20(3-1)23(30-18-9-13-28-14-10-18)16-25-26(21)31-22-6-5-19(15-24(22)32-25)29-17-7-11-27-12-8-17/h1-16H,(H,27,29)/b30-23+.
What are the key properties of N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine?
N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine has a molecular weight of 415.46 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-4-yl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 57404852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).