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

C54H36LiN6O+ — CID 140820281

IUPAClithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8ccc(-c9ccccc9[O-])[nH+]c8c7n6)n5)cc4)c3c21.[Li+]
InChIInChI=1S/C54H36N6O.Li/c1-54(2)42-17-9-6-14-37(42)39-28-29-40-38-15-7-10-18-45(38)60(50(40)47(39)54)36-26-22-35(23-27-36)52-57-51(34-12-4-3-5-13-34)58-53(59-52)44-31-25-33-21-20-32-24-30-43(55-48(32)49(33)56-44)41-16-8-11-19-46(41)61;/h3-31,61H,1-2H3;/q;+1
InChIKeyRSJNABCSQGDOFT-UHFFFAOYSA-N
MW791.86 g/mol
LogP8.54
Rot. Bonds5

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

lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820281) has the molecular formula C54H36LiN6O+ and a molecular weight of 791.86 g/mol. Its IUPAC name is lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.

Molecular Properties

Compound Namelithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820281
Molecular FormulaC54H36LiN6O+
Molecular Weight791.86 g/mol
Exact Mass791.31
IUPAC Namelithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8ccc(-c9ccccc9[O-])[nH+]c8c7n6)n5)cc4)c3c21.[Li+]
InChIInChI=1S/C54H36N6O.Li/c1-54(2)42-17-9-6-14-37(42)39-28-29-40-38-15-7-10-18-45(38)60(50(40)47(39)54)36-26-22-35(23-27-36)52-57-51(34-12-4-3-5-13-34)58-53(59-52)44-31-25-33-21-20-32-24-30-43(55-48(32)49(33)56-44)41-16-8-11-19-46(41)61;/h3-31,61H,1-2H3;/q;+1
InChIKeyRSJNABCSQGDOFT-UHFFFAOYSA-N
XLogP8.54
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.86
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The IUPAC name of lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820281) is lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-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-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The canonical SMILES for lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8ccc(-c9ccccc9[O-])[nH+]c8c7n6)n5)cc4)c3c21.[Li+].
What is the InChIKey of lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is RSJNABCSQGDOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6O.Li/c1-54(2)42-17-9-6-14-37(42)39-28-29-40-38-15-7-10-18-45(38)60(50(40)47(39)54)36-26-22-35(23-27-36)52-57-51(34-12-4-3-5-13-34)58-53(59-52)44-31-25-33-21-20-32-24-30-43(55-48(32)49(33)56-44)41-16-8-11-19-46(41)61;/h3-31,61H,1-2H3;/q;+1.
What are the key properties of lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 791.86 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-[4-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).