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

C49H29Li2N3O2S+2 — CID 140600555

IUPACdilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-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(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C49H29N3O2S.2Li/c53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;;/h1-27,53-54H;;/q;2*+1
InChIKeyGDHYVNPYOGNMDI-UHFFFAOYSA-N
MW737.74 g/mol
LogP4.51
Rot. Bonds4

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

dilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate (PubChem CID 140600555) has the molecular formula C49H29Li2N3O2S+2 and a molecular weight of 737.74 g/mol. Its IUPAC name is dilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
PubChem CID140600555
Molecular FormulaC49H29Li2N3O2S+2
Molecular Weight737.74 g/mol
Exact Mass737.23
IUPAC Namedilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-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(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)ccc2ccc[nH+]c12
InChIInChI=1S/C49H29N3O2S.2Li/c53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;;/h1-27,53-54H;;/q;2*+1
InChIKeyGDHYVNPYOGNMDI-UHFFFAOYSA-N
XLogP4.51
TPSA87.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.74
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of dilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-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-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate (CID 140600555) is dilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-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-(1,3-benzothiazol-2-yl)phenyl]-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-(1,3-benzothiazol-2-yl)phenyl]-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(-c4ccc(-c5nc6ccccc6s5)cc4)cccc23)ccc2ccc[nH+]c12.
What is the InChIKey of dilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
The InChIKey is GDHYVNPYOGNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O2S.2Li/c53-47-38(22-20-29-8-6-26-50-45(29)47)42-35-10-1-2-11-36(35)44(39-23-21-30-9-7-27-51-46(30)48(39)54)43-34-13-5-12-32(33(34)24-25-37(42)43)28-16-18-31(19-17-28)49-52-40-14-3-4-15-41(40)55-49;;/h1-27,53-54H;;/q;2*+1.
What are the key properties of dilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate?
dilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate has a molecular weight of 737.74 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).