lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate

C45H27LiN3O+ — CID 140820251

IUPAClithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4ncc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5ccccc45)nc3c2[nH+]1
InChIInChI=1S/C45H27N3O.Li/c49-42-16-8-7-15-37(42)40-23-20-27-17-18-28-21-24-41(48-44(28)43(27)47-40)45-36-14-6-5-13-34(36)39(26-46-45)29-19-22-35-32-11-2-1-9-30(32)31-10-3-4-12-33(31)38(35)25-29;/h1-26,49H;/q;+1
InChIKeyNUAASCHESCWKQF-UHFFFAOYSA-N
MW632.67 g/mol
LogP7.29
Rot. Bonds3

About lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate

lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820251) has the molecular formula C45H27LiN3O+ and a molecular weight of 632.67 g/mol. Its IUPAC name is lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate.

Molecular Properties

Compound Namelithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820251
Molecular FormulaC45H27LiN3O+
Molecular Weight632.67 g/mol
Exact Mass632.23
IUPAC Namelithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4ncc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5ccccc45)nc3c2[nH+]1
InChIInChI=1S/C45H27N3O.Li/c49-42-16-8-7-15-37(42)40-23-20-27-17-18-28-21-24-41(48-44(28)43(27)47-40)45-36-14-6-5-13-34(36)39(26-46-45)29-19-22-35-32-11-2-1-9-30(32)31-10-3-4-12-33(31)38(35)25-29;/h1-26,49H;/q;+1
InChIKeyNUAASCHESCWKQF-UHFFFAOYSA-N
XLogP7.29
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate with MolForge

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Related Compounds

2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
CID 129172574
2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780738
2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167637
6-(5-triphenylen-2-yl-2-pyridinyl)phenanthridine
CID 176818864
9-naphthalen-1-yl-2-[4-[2-[4-(9-naphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]phenyl]phenyl]benzo[h]quinoline
CID 59010410
2-pyridin-2-yl-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167567
2-(4-pyridin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167600
2-dibenzofuran-2-yl-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134410345
10-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[f][1,10]phenanthroline
CID 121368463
7,10-bis[3-(3-phenanthren-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745164
2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 168823379

Frequently Asked Questions

What is the IUPAC name of lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The IUPAC name of lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820251) is lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate.
What is the SMILES notation for lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The canonical SMILES for lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate is [Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4ncc(-c5ccc6c7ccccc7c7ccccc7c6c5)c5ccccc45)nc3c2[nH+]1.
What is the InChIKey of lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is NUAASCHESCWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O.Li/c49-42-16-8-7-15-37(42)40-23-20-27-17-18-28-21-24-41(48-44(28)43(27)47-40)45-36-14-6-5-13-34(36)39(26-46-45)29-19-22-35-32-11-2-1-9-30(32)31-10-3-4-12-33(31)38(35)25-29;/h1-26,49H;/q;+1.
What are the key properties of lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 632.67 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-(4-triphenylen-2-ylisoquinolin-1-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).