3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol

C16H14N2O2 — CID 137132073

IUPAC3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol
SMILESC=c1c(C)cnc2c1c(O)c(O)c1c(=C)c(C)cnc12
InChIInChI=1S/C16H14N2O2/c1-7-5-17-13-11(9(7)3)15(19)16(20)12-10(4)8(2)6-18-14(12)13/h5-6,19-20H,3-4H2,1-2H3
InChIKeyWNIBHDOITBEDBO-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.63
Rot. Bonds

About 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol

3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol (PubChem CID 137132073) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol.

Molecular Properties

Compound Name3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol
PubChem CID137132073
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol
SMILESC=c1c(C)cnc2c1c(O)c(O)c1c(=C)c(C)cnc12
InChIInChI=1S/C16H14N2O2/c1-7-5-17-13-11(9(7)3)15(19)16(20)12-10(4)8(2)6-18-14(12)13/h5-6,19-20H,3-4H2,1-2H3
InChIKeyWNIBHDOITBEDBO-UHFFFAOYSA-N
XLogP1.63
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol?
The IUPAC name of 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol (CID 137132073) is 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol.
What is the SMILES notation for 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol?
The canonical SMILES for 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol is C=c1c(C)cnc2c1c(O)c(O)c1c(=C)c(C)cnc12.
What is the InChIKey of 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol?
The InChIKey is WNIBHDOITBEDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-7-5-17-13-11(9(7)3)15(19)16(20)12-10(4)8(2)6-18-14(12)13/h5-6,19-20H,3-4H2,1-2H3.
What are the key properties of 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol?
3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol has a molecular weight of 266.30 g/mol, XLogP of 1.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-4,7-dimethylidene-1,10-phenanthroline-5,6-diol is sourced from PubChem (CID 137132073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).