dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

C39H23Li2N3O3+2 — CID 140600456

IUPACdilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4nc5ccccc5o4)cc23)ccc2ccc[nH+]c12
InChIInChI=1S/C39H23N3O3.2Li/c43-32-18-17-26(28-10-6-20-41-37(28)32)34-24-8-1-2-9-25(24)35(29-16-13-22-7-5-19-40-36(22)38(29)44)30-21-23(14-15-27(30)34)39-42-31-11-3-4-12-33(31)45-39;;/h1-21,43-44H;;/q;2*+1
InChIKeyKMITXNMPTSWVSP-UHFFFAOYSA-N
MW595.51 g/mol
LogP1.23
Rot. Bonds3

About dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate

dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600456) has the molecular formula C39H23Li2N3O3+2 and a molecular weight of 595.51 g/mol. Its IUPAC name is dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600456
Molecular FormulaC39H23Li2N3O3+2
Molecular Weight595.51 g/mol
Exact Mass595.20
IUPAC Namedilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4nc5ccccc5o4)cc23)ccc2ccc[nH+]c12
InChIInChI=1S/C39H23N3O3.2Li/c43-32-18-17-26(28-10-6-20-41-37(28)32)34-24-8-1-2-9-25(24)35(29-16-13-22-7-5-19-40-36(22)38(29)44)30-21-23(14-15-27(30)34)39-42-31-11-3-4-12-33(31)45-39;;/h1-21,43-44H;;/q;2*+1
InChIKeyKMITXNMPTSWVSP-UHFFFAOYSA-N
XLogP1.23
TPSA100.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.51
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)-5-(1H-indol-4-yl)phenyl]acetamide
CID 15603614
N-[4-[8-(1H-indol-4-yl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide
CID 145986038
2-[6-(6-fluoro-1H-indol-3-yl)naphthalen-1-yl]-5-(4-methoxyphenyl)-1,3-oxazole
CID 72708416
2-[6-(6-fluoro-1H-indol-3-yl)naphthalen-1-yl]-5-(3-methoxyphenyl)-1,3-oxazole
CID 72708458
3-{7-[5-(3-Methoxyphenyl)-oxazole-2-yl]-naphthalene-2-yl}-6-fluoro-1H-indole
CID 139215795
3-{7-[5-(4-Methoxyphenyl)-oxazole-2-yl]-naphthalene-2-yl}-6-fluoro-1H-indole
CID 139215796
methyl (1S,2S,5S,8R,10S,11S)-1,2,5,8,11,22-hexamethyl-19-[4-(pyridin-4-ylcarbamoyl)phenyl]-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177642727
1,3-Bis(2-(quinolin-6-yl)benzo[d]oxazol-5-yl)benzene
CID 86724828
5-(4-(9,9-Dimethyl-9H-fluoren-3-yl)naphthalen-1-yl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257149
Benzoxazolophenanthridine
CID 129723909
2-[4-[4-[2-[4-[4-(1,3-Benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-ylpyridin-3-yl]phenyl]phenyl]-4,5,6,7-tetrakis(trifluoromethyl)-1,3-benzoxazole
CID 57958484
2-[4-[4-[2-[4-[4-[5,6-Bis(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-6-pyridin-2-ylpyridin-3-yl]phenyl]phenyl]-5,6-bis(trifluoromethyl)-1,3-benzoxazole
CID 57958515

Frequently Asked Questions

What is the IUPAC name of dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600456) is dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4nc5ccccc5o4)cc23)ccc2ccc[nH+]c12.
What is the InChIKey of dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is KMITXNMPTSWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O3.2Li/c43-32-18-17-26(28-10-6-20-41-37(28)32)34-24-8-1-2-9-25(24)35(29-16-13-22-7-5-19-40-36(22)38(29)44)30-21-23(14-15-27(30)34)39-42-31-11-3-4-12-33(31)45-39;;/h1-21,43-44H;;/q;2*+1.
What are the key properties of dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate?
dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 595.51 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;7-[2-(1,3-benzoxazol-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).