lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate

C31H20LiN4O+ — CID 59156357

IUPAClithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc5ccccc5n4-c4ccccc4)nc3c2[nH+]1
InChIInChI=1S/C31H20N4O.Li/c36-28-13-7-4-10-23(28)24-18-16-20-14-15-21-17-19-26(33-30(21)29(20)32-24)31-34-25-11-5-6-12-27(25)35(31)22-8-2-1-3-9-22;/h1-19,36H;/q;+1
InChIKeyMROCQALCPUQCKB-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.95
Rot. Bonds3

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

lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 59156357) has the molecular formula C31H20LiN4O+ and a molecular weight of 471.47 g/mol. Its IUPAC name is lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate.

Molecular Properties

Compound Namelithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID59156357
Molecular FormulaC31H20LiN4O+
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Namelithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc5ccccc5n4-c4ccccc4)nc3c2[nH+]1
InChIInChI=1S/C31H20N4O.Li/c36-28-13-7-4-10-23(28)24-18-16-20-14-15-21-17-19-26(33-30(21)29(20)32-24)31-34-25-11-5-6-12-27(25)35(31)22-8-2-1-3-9-22;/h1-19,36H;/q;+1
InChIKeyMROCQALCPUQCKB-UHFFFAOYSA-N
XLogP2.95
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.95
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 lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The IUPAC name of lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 59156357) is lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate.
What is the SMILES notation for lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The canonical SMILES for lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate is [Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc5ccccc5n4-c4ccccc4)nc3c2[nH+]1.
What is the InChIKey of lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is MROCQALCPUQCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O.Li/c36-28-13-7-4-10-23(28)24-18-16-20-14-15-21-17-19-26(33-30(21)29(20)32-24)31-34-25-11-5-6-12-27(25)35(31)22-8-2-1-3-9-22;/h1-19,36H;/q;+1.
What are the key properties of lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 471.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-(1-phenylbenzimidazol-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 59156357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).