2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole

C33H22N6S — CID 70870176

IUPAC2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(N2CC(c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)N=N2)cc1
InChIInChI=1S/C33H22N6S/c1-2-9-25(10-3-1)39-20-29(37-38-39)23-16-22(17-24(18-23)33-36-28-12-4-5-13-30(28)40-33)27-19-21-8-6-14-34-31(21)32-26(27)11-7-15-35-32/h1-19,29H,20H2
InChIKeyYVPUCXZMYSLBHX-UHFFFAOYSA-N
MW534.65 g/mol
LogP8.66
Rot. Bonds4

About 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole

2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole (PubChem CID 70870176) has the molecular formula C33H22N6S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole
PubChem CID70870176
Molecular FormulaC33H22N6S
Molecular Weight534.65 g/mol
Exact Mass534.16
IUPAC Name2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(N2CC(c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)N=N2)cc1
InChIInChI=1S/C33H22N6S/c1-2-9-25(10-3-1)39-20-29(37-38-39)23-16-22(17-24(18-23)33-36-28-12-4-5-13-30(28)40-33)27-19-21-8-6-14-34-31(21)32-26(27)11-7-15-35-32/h1-19,29H,20H2
InChIKeyYVPUCXZMYSLBHX-UHFFFAOYSA-N
XLogP8.66
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole (CID 70870176) is 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole is c1ccc(N2CC(c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)N=N2)cc1.
What is the InChIKey of 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole?
The InChIKey is YVPUCXZMYSLBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N6S/c1-2-9-25(10-3-1)39-20-29(37-38-39)23-16-22(17-24(18-23)33-36-28-12-4-5-13-30(28)40-33)27-19-21-8-6-14-34-31(21)32-26(27)11-7-15-35-32/h1-19,29H,20H2.
What are the key properties of 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole?
2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole has a molecular weight of 534.65 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 70870176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).