14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine

C27H19NO — CID 154946621

IUPAC14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine
SMILESCc1ccc(N2c3ccccc3Oc3c2c2ccccc2c2ccccc32)cc1
InChIInChI=1S/C27H19NO/c1-18-14-16-19(17-15-18)28-24-12-6-7-13-25(24)29-27-23-11-5-3-9-21(23)20-8-2-4-10-22(20)26(27)28/h2-17H,1H3
InChIKeyNSHHBKAVCCAUSL-UHFFFAOYSA-N
MW373.46 g/mol
LogP7.88
Rot. Bonds1

About 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine

14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine (PubChem CID 154946621) has the molecular formula C27H19NO and a molecular weight of 373.46 g/mol. Its IUPAC name is 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine.

Molecular Properties

Compound Name14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine
PubChem CID154946621
Molecular FormulaC27H19NO
Molecular Weight373.46 g/mol
Exact Mass373.15
IUPAC Name14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine
SMILESCc1ccc(N2c3ccccc3Oc3c2c2ccccc2c2ccccc32)cc1
InChIInChI=1S/C27H19NO/c1-18-14-16-19(17-15-18)28-24-12-6-7-13-25(24)29-27-23-11-5-3-9-21(23)20-8-2-4-10-22(20)26(27)28/h2-17H,1H3
InChIKeyNSHHBKAVCCAUSL-UHFFFAOYSA-N
XLogP7.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine?
The IUPAC name of 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine (CID 154946621) is 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine.
What is the SMILES notation for 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine?
The canonical SMILES for 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine is Cc1ccc(N2c3ccccc3Oc3c2c2ccccc2c2ccccc32)cc1.
What is the InChIKey of 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine?
The InChIKey is NSHHBKAVCCAUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO/c1-18-14-16-19(17-15-18)28-24-12-6-7-13-25(24)29-27-23-11-5-3-9-21(23)20-8-2-4-10-22(20)26(27)28/h2-17H,1H3.
What are the key properties of 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine?
14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine has a molecular weight of 373.46 g/mol, XLogP of 7.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methylphenyl)phenanthro[9,10-b][1,4]benzoxazine is sourced from PubChem (CID 154946621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).