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

C49H29Li2N3O3+2 — CID 140600567

IUPACdilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C49H29N3O3.2Li/c53-41-24-22-35(37-12-6-26-50-47(37)41)44-33-8-1-2-9-34(33)45(36-23-25-42(54)48-38(36)13-7-27-51-48)46-32-11-5-10-30(31(32)20-21-39(44)46)28-16-18-29(19-17-28)49-52-40-14-3-4-15-43(40)55-49;;/h1-27,53-54H;;/q;2*+1
InChIKeyXDSYPOPRWAPUEQ-UHFFFAOYSA-N
MW721.67 g/mol
LogP4.05
Rot. Bonds4

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

dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600567) has the molecular formula C49H29Li2N3O3+2 and a molecular weight of 721.67 g/mol. Its IUPAC name is dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
PubChem CID140600567
Molecular FormulaC49H29Li2N3O3+2
Molecular Weight721.67 g/mol
Exact Mass721.25
IUPAC Namedilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C49H29N3O3.2Li/c53-41-24-22-35(37-12-6-26-50-47(37)41)44-33-8-1-2-9-34(33)45(36-23-25-42(54)48-38(36)13-7-27-51-48)46-32-11-5-10-30(31(32)20-21-39(44)46)28-16-18-29(19-17-28)49-52-40-14-3-4-15-43(40)55-49;;/h1-27,53-54H;;/q;2*+1
InChIKeyXDSYPOPRWAPUEQ-UHFFFAOYSA-N
XLogP4.05
TPSA100.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.67
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 15603614
2-[(3S)-1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
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2-[6-(6-fluoro-1H-indol-3-yl)naphthalen-1-yl]-5-(4-methoxyphenyl)-1,3-oxazole
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2-[6-(6-fluoro-1H-indol-3-yl)naphthalen-1-yl]-5-(3-methoxyphenyl)-1,3-oxazole
CID 72708458
2-[6-(6-fluoro-1H-indol-3-yl)naphthalen-1-yl]-5-(4-methylphenyl)-1,3-oxazole
CID 72708459
2-(1,3-benzoxazol-2-yl)-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
CID 102443424
3-{7-[5-(o-Tolyl)-oxazole-2-yl]-naphthalene-2-yl}-6-fluoro-1H-indole
CID 139215786
3-{7-[5-(p-Tolyl)-oxazole-2-yl]-naphthalene-2-yl}-6-fluoro-1H-indole
CID 139215787
3-{7-[5-(4-Fluorophenyl)-oxazole-2-yl]-naphthalene-2-yl}-6-fluoro-1H-indole
CID 139215794
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

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600567) is dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1ccc(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6o5)cc4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The InChIKey is XDSYPOPRWAPUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O3.2Li/c53-41-24-22-35(37-12-6-26-50-47(37)41)44-33-8-1-2-9-34(33)45(36-23-25-42(54)48-38(36)13-7-27-51-48)46-32-11-5-10-30(31(32)20-21-39(44)46)28-16-18-29(19-17-28)49-52-40-14-3-4-15-43(40)55-49;;/h1-27,53-54H;;/q;2*+1.
What are the key properties of dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 721.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).