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

C56H37LiN5O+ — CID 140820272

IUPAClithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccc(-c8ccccc8[O-])[nH+]c7c6n5)n4)c4ccccc34)cc21.[Li+]
InChIInChI=1S/C56H37N5O.Li/c1-56(2)44-22-12-10-16-37(44)38-29-26-36(32-45(38)56)49-39-17-6-8-19-41(39)50(42-20-9-7-18-40(42)49)55-60-53(35-14-4-3-5-15-35)59-54(61-55)47-31-28-34-25-24-33-27-30-46(57-51(33)52(34)58-47)43-21-11-13-23-48(43)62;/h3-32,62H,1-2H3;/q;+1
InChIKeyCYBWDYALIKLEQY-UHFFFAOYSA-N
MW802.89 g/mol
LogP9.41
Rot. Bonds5

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

lithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820272) has the molecular formula C56H37LiN5O+ and a molecular weight of 802.89 g/mol. Its IUPAC name is lithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-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-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820272
Molecular FormulaC56H37LiN5O+
Molecular Weight802.89 g/mol
Exact Mass802.32
IUPAC Namelithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccc(-c8ccccc8[O-])[nH+]c7c6n5)n4)c4ccccc34)cc21.[Li+]
InChIInChI=1S/C56H37N5O.Li/c1-56(2)44-22-12-10-16-37(44)38-29-26-36(32-45(38)56)49-39-17-6-8-19-41(39)50(42-20-9-7-18-40(42)49)55-60-53(35-14-4-3-5-15-35)59-54(61-55)47-31-28-34-25-24-33-27-30-46(57-51(33)52(34)58-47)43-21-11-13-23-48(43)62;/h3-32,62H,1-2H3;/q;+1
InChIKeyCYBWDYALIKLEQY-UHFFFAOYSA-N
XLogP9.41
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze lithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-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-[10-(9,9-dimethylfluoren-2-yl)anthracen-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-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820272) is lithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-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-[10-(9,9-dimethylfluoren-2-yl)anthracen-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-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccc(-c8ccccc8[O-])[nH+]c7c6n5)n4)c4ccccc34)cc21.[Li+].
What is the InChIKey of lithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is CYBWDYALIKLEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5O.Li/c1-56(2)44-22-12-10-16-37(44)38-29-26-36(32-45(38)56)49-39-17-6-8-19-41(39)50(42-20-9-7-18-40(42)49)55-60-53(35-14-4-3-5-15-35)59-54(61-55)47-31-28-34-25-24-33-27-30-46(57-51(33)52(34)58-47)43-21-11-13-23-48(43)62;/h3-32,62H,1-2H3;/q;+1.
What are the key properties of lithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 802.89 g/mol, XLogP of 9.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).