lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate

C45H28LiN6O+ — CID 140820285

IUPAClithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccccc76)n5)c4)nc3c2[nH+]1
InChIInChI=1S/C45H28N6O.Li/c52-40-20-9-6-17-35(40)37-26-24-29-22-21-28-23-25-36(46-41(28)42(29)47-37)31-13-10-14-32(27-31)44-48-43(30-11-2-1-3-12-30)49-45(50-44)51-38-18-7-4-15-33(38)34-16-5-8-19-39(34)51;/h1-27,52H;/q;+1
InChIKeyVYJWKUKSSUKMCN-UHFFFAOYSA-N
MW675.70 g/mol
LogP6.23
Rot. Bonds5

About lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate

lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820285) has the molecular formula C45H28LiN6O+ and a molecular weight of 675.70 g/mol. Its IUPAC name is lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.

Molecular Properties

Compound Namelithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820285
Molecular FormulaC45H28LiN6O+
Molecular Weight675.70 g/mol
Exact Mass675.25
IUPAC Namelithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccccc76)n5)c4)nc3c2[nH+]1
InChIInChI=1S/C45H28N6O.Li/c52-40-20-9-6-17-35(40)37-26-24-29-22-21-28-23-25-36(46-41(28)42(29)47-37)31-13-10-14-32(27-31)44-48-43(30-11-2-1-3-12-30)49-45(50-44)51-38-18-7-4-15-33(38)34-16-5-8-19-39(34)51;/h1-27,52H;/q;+1
InChIKeyVYJWKUKSSUKMCN-UHFFFAOYSA-N
XLogP6.23
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.70
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The IUPAC name of lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820285) is lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.
What is the SMILES notation for lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The canonical SMILES for lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is [Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccccc76)n5)c4)nc3c2[nH+]1.
What is the InChIKey of lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is VYJWKUKSSUKMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6O.Li/c52-40-20-9-6-17-35(40)37-26-24-29-22-21-28-23-25-36(46-41(28)42(29)47-37)31-13-10-14-32(27-31)44-48-43(30-11-2-1-3-12-30)49-45(50-44)51-38-18-7-4-15-33(38)34-16-5-8-19-39(34)51;/h1-27,52H;/q;+1.
What are the key properties of lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 675.70 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).