dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate

C51H31Li2N5O2+2 — CID 140764576

IUPACdilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C51H31N5O2.2Li/c57-47-40(24-22-30-16-10-28-52-45(30)47)42-36-18-7-8-19-37(36)44(41-25-23-31-17-11-29-53-46(31)48(41)58)43-35-20-9-21-38(34(35)26-27-39(42)43)51-55-49(32-12-3-1-4-13-32)54-50(56-51)33-14-5-2-6-15-33;;/h1-29,57-58H;;/q;2*+1
InChIKeyKTTUHFVWQZRLCB-UHFFFAOYSA-N
MW759.72 g/mol
LogP3.76
Rot. Bonds5

About dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate

dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate (PubChem CID 140764576) has the molecular formula C51H31Li2N5O2+2 and a molecular weight of 759.72 g/mol. Its IUPAC name is dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
PubChem CID140764576
Molecular FormulaC51H31Li2N5O2+2
Molecular Weight759.72 g/mol
Exact Mass759.28
IUPAC Namedilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C51H31N5O2.2Li/c57-47-40(24-22-30-16-10-28-52-45(30)47)42-36-18-7-8-19-37(36)44(41-25-23-31-17-11-29-53-46(31)48(41)58)43-35-20-9-21-38(34(35)26-27-39(42)43)51-55-49(32-12-3-1-4-13-32)54-50(56-51)33-14-5-2-6-15-33;;/h1-29,57-58H;;/q;2*+1
InChIKeyKTTUHFVWQZRLCB-UHFFFAOYSA-N
XLogP3.76
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.72
LogP ≤ 53.76
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 dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate with MolForge

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Related Compounds

lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate
CID 157162260
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenol;hydroxide
CID 57903534
Bis[(2-methylquinolin-8-yl)oxy]-(6-quinolin-3-ylnaphthalen-1-yl)oxyalumane
CID 58965817
Bis[(2-methylquinolin-8-yl)oxy]-(6-pyridin-3-ylnaphthalen-1-yl)oxyalumane
CID 58965818
Beryllium;5,6-dihydrobenzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 59236266
Beryllium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818562
Magnesium bis(5-phenylquinolin-1-ium-8-olate)
CID 59818574
7-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]quinolin-8-ol
CID 71036770
7-[3-[4-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211574
7-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211592
5-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211593

Frequently Asked Questions

What is the IUPAC name of dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate (CID 140764576) is dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc4ccc[nH+]c4c3[O-])c3c2ccc2c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc23)ccc2ccc[nH+]c12.
What is the InChIKey of dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The InChIKey is KTTUHFVWQZRLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O2.2Li/c57-47-40(24-22-30-16-10-28-52-45(30)47)42-36-18-7-8-19-37(36)44(41-25-23-31-17-11-29-53-46(31)48(41)58)43-35-20-9-21-38(34(35)26-27-39(42)43)51-55-49(32-12-3-1-4-13-32)54-50(56-51)33-14-5-2-6-15-33;;/h1-29,57-58H;;/q;2*+1.
What are the key properties of dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate has a molecular weight of 759.72 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140764576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).