lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate

C30H20LiN2O+ — CID 59156368

IUPAClithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate
SMILES[Li+].[O-]c1ccccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c2[nH+]1
InChIInChI=1S/C30H20N2O.Li/c33-28-14-8-7-13-25(28)27-19-26(21-11-5-2-6-12-21)24-16-15-23-22(20-9-3-1-4-10-20)17-18-31-29(23)30(24)32-27;/h1-19,33H;/q;+1
InChIKeyCKEOCBVQNGQGID-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.28
Rot. Bonds3

About lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate

lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate (PubChem CID 59156368) has the molecular formula C30H20LiN2O+ and a molecular weight of 431.44 g/mol. Its IUPAC name is lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate.

Molecular Properties

Compound Namelithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate
PubChem CID59156368
Molecular FormulaC30H20LiN2O+
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Namelithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate
SMILES[Li+].[O-]c1ccccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c2[nH+]1
InChIInChI=1S/C30H20N2O.Li/c33-28-14-8-7-13-25(28)27-19-26(21-11-5-2-6-12-21)24-16-15-23-22(20-9-3-1-4-10-20)17-18-31-29(23)30(24)32-27;/h1-19,33H;/q;+1
InChIKeyCKEOCBVQNGQGID-UHFFFAOYSA-N
XLogP3.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.28
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 lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate?
The IUPAC name of lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate (CID 59156368) is lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate.
What is the SMILES notation for lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate?
The canonical SMILES for lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate is [Li+].[O-]c1ccccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c2[nH+]1.
What is the InChIKey of lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate?
The InChIKey is CKEOCBVQNGQGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O.Li/c33-28-14-8-7-13-25(28)27-19-26(21-11-5-2-6-12-21)24-16-15-23-22(20-9-3-1-4-10-20)17-18-31-29(23)30(24)32-27;/h1-19,33H;/q;+1.
What are the key properties of lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate?
lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate has a molecular weight of 431.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(4,7-diphenyl-1,10-phenanthrolin-1-ium-2-yl)phenolate is sourced from PubChem (CID 59156368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).