2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline

C24H22N2O2 — CID 100971974

IUPAC2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline
SMILESCC1(C)COC(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1
InChIInChI=1S/C24H22N2O2/c1-24(2)14-27-23(28-15-24)19-9-5-16(6-10-19)20-12-11-18-8-7-17-4-3-13-25-21(17)22(18)26-20/h3-13,23H,14-15H2,1-2H3
InChIKeyXDDMFRSVWVNJLR-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.52
Rot. Bonds2

About 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline

2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 100971974) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline
PubChem CID100971974
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline
SMILESCC1(C)COC(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1
InChIInChI=1S/C24H22N2O2/c1-24(2)14-27-23(28-15-24)19-9-5-16(6-10-19)20-12-11-18-8-7-17-4-3-13-25-21(17)22(18)26-20/h3-13,23H,14-15H2,1-2H3
InChIKeyXDDMFRSVWVNJLR-UHFFFAOYSA-N
XLogP5.52
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline (CID 100971974) is 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline is CC1(C)COC(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1.
What is the InChIKey of 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is XDDMFRSVWVNJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-24(2)14-27-23(28-15-24)19-9-5-16(6-10-19)20-12-11-18-8-7-17-4-3-13-25-21(17)22(18)26-20/h3-13,23H,14-15H2,1-2H3.
What are the key properties of 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline?
2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 370.45 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 100971974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).