dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate

C47H27Li2N5O2 — CID 122443720

IUPACdilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4ncccc34)c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2cccnc12
InChIInChI=1S/C47H29N5O2.2Li/c53-39-23-21-33(36-17-9-25-48-43(36)39)41-31-15-7-8-16-32(31)42(34-22-24-40(54)44-37(34)18-10-26-49-44)38-27-30(19-20-35(38)41)47-51-45(28-11-3-1-4-12-28)50-46(52-47)29-13-5-2-6-14-29;;/h1-27,53-54H;;/q;2*+1/p-2
InChIKeyUWFCVXRGBMIIEG-UHFFFAOYSA-L
MW707.65 g/mol
LogP3.76
Rot. Bonds5

About dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate

dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate (PubChem CID 122443720) has the molecular formula C47H27Li2N5O2 and a molecular weight of 707.65 g/mol. Its IUPAC name is dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate.

Molecular Properties

Compound Namedilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate
PubChem CID122443720
Molecular FormulaC47H27Li2N5O2
Molecular Weight707.65 g/mol
Exact Mass707.25
IUPAC Namedilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4ncccc34)c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2cccnc12
InChIInChI=1S/C47H29N5O2.2Li/c53-39-23-21-33(36-17-9-25-48-43(36)39)41-31-15-7-8-16-32(31)42(34-22-24-40(54)44-37(34)18-10-26-49-44)38-27-30(19-20-35(38)41)47-51-45(28-11-3-1-4-12-28)50-46(52-47)29-13-5-2-6-14-29;;/h1-27,53-54H;;/q;2*+1/p-2
InChIKeyUWFCVXRGBMIIEG-UHFFFAOYSA-L
XLogP3.76
TPSA110.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.65
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate?
The IUPAC name of dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate (CID 122443720) is dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate.
What is the SMILES notation for dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate?
The canonical SMILES for dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4ncccc34)c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc23)c2cccnc12.
What is the InChIKey of dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate?
The InChIKey is UWFCVXRGBMIIEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H29N5O2.2Li/c53-39-23-21-33(36-17-9-25-48-43(36)39)41-31-15-7-8-16-32(31)42(34-22-24-40(54)44-37(34)18-10-26-49-44)38-27-30(19-20-35(38)41)47-51-45(28-11-3-1-4-12-28)50-46(52-47)29-13-5-2-6-14-29;;/h1-27,53-54H;;/q;2*+1/p-2.
What are the key properties of dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate?
dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate has a molecular weight of 707.65 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-5-yl)anthracen-9-yl]quinolin-8-olate is sourced from PubChem (CID 122443720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).