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

C39H24LiN6O+ — CID 140820276

IUPAClithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)nc3c2[nH+]1
InChIInChI=1S/C39H24N6O.Li/c46-34-17-9-6-14-29(34)30-22-20-24-18-19-25-21-23-31(41-36(25)35(24)40-30)38-42-37(26-10-2-1-3-11-26)43-39(44-38)45-32-15-7-4-12-27(32)28-13-5-8-16-33(28)45;/h1-23,46H;/q;+1
InChIKeyCRWIBIDKHFZZPM-UHFFFAOYSA-N
MW599.60 g/mol
LogP4.56
Rot. Bonds4

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

lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820276) has the molecular formula C39H24LiN6O+ and a molecular weight of 599.60 g/mol. Its IUPAC name is lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate.

Molecular Properties

Compound Namelithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820276
Molecular FormulaC39H24LiN6O+
Molecular Weight599.60 g/mol
Exact Mass599.22
IUPAC Namelithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)nc3c2[nH+]1
InChIInChI=1S/C39H24N6O.Li/c46-34-17-9-6-14-29(34)30-22-20-24-18-19-25-21-23-31(41-36(25)35(24)40-30)38-42-37(26-10-2-1-3-11-26)43-39(44-38)45-32-15-7-4-12-27(32)28-13-5-8-16-33(28)45;/h1-23,46H;/q;+1
InChIKeyCRWIBIDKHFZZPM-UHFFFAOYSA-N
XLogP4.56
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.56
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-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The IUPAC name of lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820276) is lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate.
What is the SMILES notation for lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The canonical SMILES for lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate is [Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)nc3c2[nH+]1.
What is the InChIKey of lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is CRWIBIDKHFZZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N6O.Li/c46-34-17-9-6-14-29(34)30-22-20-24-18-19-25-21-23-31(41-36(25)35(24)40-30)38-42-37(26-10-2-1-3-11-26)43-39(44-38)45-32-15-7-4-12-27(32)28-13-5-8-16-33(28)45;/h1-23,46H;/q;+1.
What are the key properties of lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 599.60 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).