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

C57H35LiN7O+ — CID 140820252

IUPAClithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)c5)n4)nc3c2[nH+]1
InChIInChI=1S/C57H35N7O.Li/c65-52-24-11-7-20-44(52)46-30-27-35-25-26-36-28-31-47(59-54(36)53(35)58-46)57-61-55(37-13-2-1-3-14-37)60-56(62-57)38-15-12-16-39(33-38)63-50-23-10-6-19-43(50)45-34-40(29-32-51(45)63)64-48-21-8-4-17-41(48)42-18-5-9-22-49(42)64;/h1-34,65H;/q;+1
InChIKeyCQQZYASAKNDOCP-UHFFFAOYSA-N
MW840.90 g/mol
LogP9.33
Rot. Bonds6

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

lithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820252) has the molecular formula C57H35LiN7O+ and a molecular weight of 840.90 g/mol. Its IUPAC name is lithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-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-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820252
Molecular FormulaC57H35LiN7O+
Molecular Weight840.90 g/mol
Exact Mass840.31
IUPAC Namelithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILES[Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)c5)n4)nc3c2[nH+]1
InChIInChI=1S/C57H35N7O.Li/c65-52-24-11-7-20-44(52)46-30-27-35-25-26-36-28-31-47(59-54(36)53(35)58-46)57-61-55(37-13-2-1-3-14-37)60-56(62-57)38-15-12-16-39(33-38)63-50-23-10-6-19-43(50)45-34-40(29-32-51(45)63)64-48-21-8-4-17-41(48)42-18-5-9-22-49(42)64;/h1-34,65H;/q;+1
InChIKeyCQQZYASAKNDOCP-UHFFFAOYSA-N
XLogP9.33
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.90
LogP ≤ 59.33
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-[3-(3-carbazol-9-ylcarbazol-9-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-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820252) is lithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-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-[3-(3-carbazol-9-ylcarbazol-9-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-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is [Li+].[O-]c1ccccc1-c1ccc2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)c5)n4)nc3c2[nH+]1.
What is the InChIKey of lithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is CQQZYASAKNDOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N7O.Li/c65-52-24-11-7-20-44(52)46-30-27-35-25-26-36-28-31-47(59-54(36)53(35)58-46)57-61-55(37-13-2-1-3-14-37)60-56(62-57)38-15-12-16-39(33-38)63-50-23-10-6-19-43(50)45-34-40(29-32-51(45)63)64-48-21-8-4-17-41(48)42-18-5-9-22-49(42)64;/h1-34,65H;/q;+1.
What are the key properties of lithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 840.90 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).