2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole

C36H22N7S+ — CID 59439659

IUPAC2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-[n+]2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)[nH]c3cncnc32)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/p+1
InChIKeyVMZJXBKLNJHDFR-UHFFFAOYSA-O
MW584.69 g/mol
LogP7.94
Rot. Bonds4

About 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole

2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole (PubChem CID 59439659) has the molecular formula C36H22N7S+ and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole
PubChem CID59439659
Molecular FormulaC36H22N7S+
Molecular Weight584.69 g/mol
Exact Mass584.17
IUPAC Name2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-[n+]2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)[nH]c3cncnc32)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/p+1
InChIKeyVMZJXBKLNJHDFR-UHFFFAOYSA-O
XLogP7.94
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[5,6-Dimethyl-2-(1,3-Thiazol-2-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
CID 46871716
6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
7-[5,6-Dimethyl-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]-6-methylquinazoline-2,4-diamine
CID 67889364
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
7-Thiazol-2-yl-5-trifluoromethyl-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-1H-benzoimidazole
CID 10458572
5-[12-[4-(Piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole
CID 44546426
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157135
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(2-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157138
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-ethylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44158293
4-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158370

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole (CID 59439659) is 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole is c1ccc(-[n+]2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)[nH]c3cncnc32)cc1.
What is the InChIKey of 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole?
The InChIKey is VMZJXBKLNJHDFR-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole?
2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole has a molecular weight of 584.69 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 59439659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).