2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole

C36H21N7S — CID 58480109

IUPAC2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)nc3cncnc32)cc1
InChIInChI=1S/C36H21N7S/c1-2-9-26(10-3-1)43-34(41-30-20-37-21-40-35(30)43)24-16-23(17-25(18-24)36-42-29-12-4-5-13-31(29)44-36)28-19-22-8-6-14-38-32(22)33-27(28)11-7-15-39-33/h1-21H
InChIKeyVMZJXBKLNJHDFR-UHFFFAOYSA-N
MW583.68 g/mol
LogP8.52
Rot. Bonds4

About 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole

2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole (PubChem CID 58480109) has the molecular formula C36H21N7S and a molecular weight of 583.68 g/mol. Its IUPAC name is 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole
PubChem CID58480109
Molecular FormulaC36H21N7S
Molecular Weight583.68 g/mol
Exact Mass583.16
IUPAC Name2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)nc3cncnc32)cc1
InChIInChI=1S/C36H21N7S/c1-2-9-26(10-3-1)43-34(41-30-20-37-21-40-35(30)43)24-16-23(17-25(18-24)36-42-29-12-4-5-13-31(29)44-36)28-19-22-8-6-14-38-32(22)33-27(28)11-7-15-39-33/h1-21H
InChIKeyVMZJXBKLNJHDFR-UHFFFAOYSA-N
XLogP8.52
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole (CID 58480109) is 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole is c1ccc(-n2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)nc3cncnc32)cc1.
What is the InChIKey of 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole?
The InChIKey is VMZJXBKLNJHDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N7S/c1-2-9-26(10-3-1)43-34(41-30-20-37-21-40-35(30)43)24-16-23(17-25(18-24)36-42-29-12-4-5-13-31(29)44-36)28-19-22-8-6-14-38-32(22)33-27(28)11-7-15-39-33/h1-21H.
What are the key properties of 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole?
2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole has a molecular weight of 583.68 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58480109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).