2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole

C34H20N4S — CID 171459783

IUPAC2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole
SMILESc1ccc2ncc(-c3cc(-c4nc5ccccc5s4)ccc3-c3cnc4c(ccc5cccnc54)c3)cc2c1
InChIInChI=1S/C34H20N4S/c1-2-8-29-22(6-1)16-26(19-36-29)28-18-24(34-38-30-9-3-4-10-31(30)39-34)13-14-27(28)25-17-23-12-11-21-7-5-15-35-32(21)33(23)37-20-25/h1-20H
InChIKeyIJSSCLDIRVCKBN-UHFFFAOYSA-N
MW516.63 g/mol
LogP8.94
Rot. Bonds3

About 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole

2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole (PubChem CID 171459783) has the molecular formula C34H20N4S and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole
PubChem CID171459783
Molecular FormulaC34H20N4S
Molecular Weight516.63 g/mol
Exact Mass516.14
IUPAC Name2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole
SMILESc1ccc2ncc(-c3cc(-c4nc5ccccc5s4)ccc3-c3cnc4c(ccc5cccnc54)c3)cc2c1
InChIInChI=1S/C34H20N4S/c1-2-8-29-22(6-1)16-26(19-36-29)28-18-24(34-38-30-9-3-4-10-31(30)39-34)13-14-27(28)25-17-23-12-11-21-7-5-15-35-32(21)33(23)37-20-25/h1-20H
InChIKeyIJSSCLDIRVCKBN-UHFFFAOYSA-N
XLogP8.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4,6-bis[3,5-di(quinolin-3-yl)phenyl]-2-pyridinyl]-1,3-benzothiazole;2-[2,5-di(quinolin-3-yl)phenyl]-1,3-benzothiazole;2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-quinolin-3-ylphenyl]-1,3-benzothiazole
CID 159748223
3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
CID 171459979
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole
CID 58480026
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 129208813
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
CID 171056370
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
2-quinolin-3-yl-1,3-benzothiazin-4-one
CID 59750384
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole (CID 171459783) is 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole is c1ccc2ncc(-c3cc(-c4nc5ccccc5s4)ccc3-c3cnc4c(ccc5cccnc54)c3)cc2c1.
What is the InChIKey of 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole?
The InChIKey is IJSSCLDIRVCKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4S/c1-2-8-29-22(6-1)16-26(19-36-29)28-18-24(34-38-30-9-3-4-10-31(30)39-34)13-14-27(28)25-17-23-12-11-21-7-5-15-35-32(21)33(23)37-20-25/h1-20H.
What are the key properties of 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole?
2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole has a molecular weight of 516.63 g/mol, XLogP of 8.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,10-phenanthrolin-3-yl)-3-quinolin-3-ylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 171459783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).