2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine

C55H45N5 — CID 159081200

IUPAC2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine
SMILESC.CCc1ccc2c3ccccc3c3ccccc3c2n1.CCc1ncc2c3ccccc3c3ccccc3c2n1.Cc1cnc2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C19H15N.C18H14N2.C17H12N2.CH4/c1-2-13-11-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(18)20-13;1-2-17-19-11-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)18(16)20-17;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;/h3-12H,2H2,1H3;3-11H,2H2,1H3;2-10H,1H3;1H4
InChIKeyKAWKVWIYCWYDST-UHFFFAOYSA-N
MW776.00 g/mol
LogP14.48
Rot. Bonds2

About 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine

2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine (PubChem CID 159081200) has the molecular formula C55H45N5 and a molecular weight of 776.00 g/mol. Its IUPAC name is 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine
PubChem CID159081200
Molecular FormulaC55H45N5
Molecular Weight776.00 g/mol
Exact Mass775.37
IUPAC Name2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine
SMILESC.CCc1ccc2c3ccccc3c3ccccc3c2n1.CCc1ncc2c3ccccc3c3ccccc3c2n1.Cc1cnc2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C19H15N.C18H14N2.C17H12N2.CH4/c1-2-13-11-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(18)20-13;1-2-17-19-11-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)18(16)20-17;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;/h3-12H,2H2,1H3;3-11H,2H2,1H3;2-10H,1H3;1H4
InChIKeyKAWKVWIYCWYDST-UHFFFAOYSA-N
XLogP14.48
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine?
The IUPAC name of 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine (CID 159081200) is 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine is C.CCc1ccc2c3ccccc3c3ccccc3c2n1.CCc1ncc2c3ccccc3c3ccccc3c2n1.Cc1cnc2c3ccccc3c3ccccc3c2n1.
What is the InChIKey of 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine?
The InChIKey is KAWKVWIYCWYDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N.C18H14N2.C17H12N2.CH4/c1-2-13-11-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(18)20-13;1-2-17-19-11-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)18(16)20-17;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;/h3-12H,2H2,1H3;3-11H,2H2,1H3;2-10H,1H3;1H4.
What are the key properties of 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine?
2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine has a molecular weight of 776.00 g/mol, XLogP of 14.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylphenanthro[9,10-b]pyridine;2-ethylphenanthro[9,10-d]pyrimidine;methane;3-methylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 159081200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).