1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine

C30H26N2O — CID 174421097

IUPAC1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine
SMILESCC(=O)C1CCCc2c1ccc1c2cc(-c2ccccc2)c2ccccc21.c1cnccn1
InChIInChI=1S/C26H22O.C4H4N2/c1-17(27)19-12-7-13-22-23(19)14-15-24-20-10-5-6-11-21(20)25(16-26(22)24)18-8-3-2-4-9-18;1-2-6-4-3-5-1/h2-6,8-11,14-16,19H,7,12-13H2,1H3;1-4H
InChIKeyKGONJJMVWFIDSY-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.15
Rot. Bonds2

About 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine

1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine (PubChem CID 174421097) has the molecular formula C30H26N2O and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine.

Molecular Properties

Compound Name1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine
PubChem CID174421097
Molecular FormulaC30H26N2O
Molecular Weight430.55 g/mol
Exact Mass430.20
IUPAC Name1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine
SMILESCC(=O)C1CCCc2c1ccc1c2cc(-c2ccccc2)c2ccccc21.c1cnccn1
InChIInChI=1S/C26H22O.C4H4N2/c1-17(27)19-12-7-13-22-23(19)14-15-24-20-10-5-6-11-21(20)25(16-26(22)24)18-8-3-2-4-9-18;1-2-6-4-3-5-1/h2-6,8-11,14-16,19H,7,12-13H2,1H3;1-4H
InChIKeyKGONJJMVWFIDSY-UHFFFAOYSA-N
XLogP7.15
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine?
The IUPAC name of 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine (CID 174421097) is 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine.
What is the SMILES notation for 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine?
The canonical SMILES for 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine is CC(=O)C1CCCc2c1ccc1c2cc(-c2ccccc2)c2ccccc21.c1cnccn1.
What is the InChIKey of 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine?
The InChIKey is KGONJJMVWFIDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O.C4H4N2/c1-17(27)19-12-7-13-22-23(19)14-15-24-20-10-5-6-11-21(20)25(16-26(22)24)18-8-3-2-4-9-18;1-2-6-4-3-5-1/h2-6,8-11,14-16,19H,7,12-13H2,1H3;1-4H.
What are the key properties of 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine?
1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine has a molecular weight of 430.55 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenyl-1,2,3,4-tetrahydrochrysen-1-yl)ethanone;pyrazine is sourced from PubChem (CID 174421097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).