lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate

C51H31LiN7O+ — CID 140820265

IUPAClithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)nc3c2[nH+]1
InChIInChI=1S/C51H31N7O.Li/c59-44-22-12-9-19-39(44)40-29-25-31-23-24-32-26-30-41(53-46(32)45(31)52-40)50-54-49(33-13-3-1-4-14-33)55-51(56-50)58-43-21-11-8-18-36(43)38-28-27-37-35-17-7-10-20-42(35)57(47(37)48(38)58)34-15-5-2-6-16-34;/h1-30,59H;/q;+1
InChIKeyYUOKGNWTYSRAFK-UHFFFAOYSA-N
MW764.80 g/mol
LogP7.66
Rot. Bonds5

About lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate

lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820265) has the molecular formula C51H31LiN7O+ and a molecular weight of 764.80 g/mol. Its IUPAC name is lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.

Molecular Properties

Compound Namelithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820265
Molecular FormulaC51H31LiN7O+
Molecular Weight764.80 g/mol
Exact Mass764.27
IUPAC Namelithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)nc3c2[nH+]1
InChIInChI=1S/C51H31N7O.Li/c59-44-22-12-9-19-39(44)40-29-25-31-23-24-32-26-30-41(53-46(32)45(31)52-40)50-54-49(33-13-3-1-4-14-33)55-51(56-50)58-43-21-11-8-18-36(43)38-28-27-37-35-17-7-10-20-42(35)57(47(37)48(38)58)34-15-5-2-6-16-34;/h1-30,59H;/q;+1
InChIKeyYUOKGNWTYSRAFK-UHFFFAOYSA-N
XLogP7.66
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.80
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The IUPAC name of lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820265) is lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.
What is the SMILES notation for lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The canonical SMILES for lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is [Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)nc3c2[nH+]1.
What is the InChIKey of lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is YUOKGNWTYSRAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7O.Li/c59-44-22-12-9-19-39(44)40-29-25-31-23-24-32-26-30-41(53-46(32)45(31)52-40)50-54-49(33-13-3-1-4-14-33)55-51(56-50)58-43-21-11-8-18-36(43)38-28-27-37-35-17-7-10-20-42(35)57(47(37)48(38)58)34-15-5-2-6-16-34;/h1-30,59H;/q;+1.
What are the key properties of lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 764.80 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).