[9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)

C36H35B3N2O4S2 — CID 158431816

IUPAC[9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)
SMILESCB(C)S.CB(C)S.[3H]Oc1ccc(-c2c3ccccc3c(-c3ccc(O[3H])c4ncccc34)c3cc(B(O)O)ccc23)c2cccnc12
InChIInChI=1S/C32H21BN2O4.2C2H7BS/c36-27-13-11-21(24-7-3-15-34-31(24)27)29-19-5-1-2-6-20(19)30(26-17-18(33(38)39)9-10-23(26)29)22-12-14-28(37)32-25(22)8-4-16-35-32;2*1-3(2)4/h1-17,36-39H;2*4H,1-2H3/i/hT2
InChIKeyHBTDLGRRFGMNQL-PWCQTSIFSA-N
MW660.27 g/mol
LogP7.85
Rot. Bonds5

About [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)

[9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) (PubChem CID 158431816) has the molecular formula C36H35B3N2O4S2 and a molecular weight of 660.27 g/mol. Its IUPAC name is [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid).

Molecular Properties

Compound Name[9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)
PubChem CID158431816
Molecular FormulaC36H35B3N2O4S2
Molecular Weight660.27 g/mol
Exact Mass660.25
IUPAC Name[9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)
SMILESCB(C)S.CB(C)S.[3H]Oc1ccc(-c2c3ccccc3c(-c3ccc(O[3H])c4ncccc34)c3cc(B(O)O)ccc23)c2cccnc12
InChIInChI=1S/C32H21BN2O4.2C2H7BS/c36-27-13-11-21(24-7-3-15-34-31(24)27)29-19-5-1-2-6-20(19)30(26-17-18(33(38)39)9-10-23(26)29)22-12-14-28(37)32-25(22)8-4-16-35-32;2*1-3(2)4/h1-17,36-39H;2*4H,1-2H3/i/hT2
InChIKeyHBTDLGRRFGMNQL-PWCQTSIFSA-N
XLogP7.85
TPSA106.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.27
LogP ≤ 57.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[9,10-bis(2-phenylphenyl)anthracen-2-yl]boronic acid
CID 23160232
pyrazino[2,3-f][1,10]phenanthrolin-6-ylboronic acid
CID 162715170
5-(4-pyrimidin-5-ylbenzo[a]anthracen-7-yl)quinolin-8-ol
CID 89211667
(5,6,7,8-tetraphenylnaphthalen-2-yl)boronic acid
CID 156787902
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211593
bis(5-phenylquinolin-8-ol);zinc
CID 59818569
5-(2-pyrimidin-5-ylanthracen-9-yl)quinolin-8-ol
CID 89211629
5-naphthalen-1-ylquinolin-8-ol;zinc
CID 20606771
6-[5-(9,10-dinaphthalen-1-ylanthracen-2-yl)quinolin-8-yl]benzo[k]phenanthridine
CID 122665547
5-(3-amino-4,5-dimethoxyphenyl)quinolin-8-ol
CID 142849594
7-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-hydroxyquinolin-7-yl)anthracen-9-yl]quinolin-8-ol
CID 136502667
7-[4-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-1-yl]benzo[b][1,10]phenanthroline
CID 139445957

Frequently Asked Questions

What is the IUPAC name of [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)?
The IUPAC name of [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) (CID 158431816) is [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid).
What is the SMILES notation for [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)?
The canonical SMILES for [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) is CB(C)S.CB(C)S.[3H]Oc1ccc(-c2c3ccccc3c(-c3ccc(O[3H])c4ncccc34)c3cc(B(O)O)ccc23)c2cccnc12.
What is the InChIKey of [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)?
The InChIKey is HBTDLGRRFGMNQL-PWCQTSIFSA-N. The full InChI is InChI=1S/C32H21BN2O4.2C2H7BS/c36-27-13-11-21(24-7-3-15-34-31(24)27)29-19-5-1-2-6-20(19)30(26-17-18(33(38)39)9-10-23(26)29)22-12-14-28(37)32-25(22)8-4-16-35-32;2*1-3(2)4/h1-17,36-39H;2*4H,1-2H3/i/hT2.
What are the key properties of [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)?
[9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) has a molecular weight of 660.27 g/mol, XLogP of 7.85, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) is sourced from PubChem (CID 158431816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).