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

C46H30N6S — CID 58480049

IUPAC2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
SMILESCc1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C46H30N6S/c1-29-18-20-30(21-19-29)44-50-51-45(52(44)37-13-3-2-4-14-37)33-11-7-10-31(24-33)34-25-35(27-36(26-34)46-49-40-16-5-6-17-41(40)53-46)39-28-32-12-8-22-47-42(32)43-38(39)15-9-23-48-43/h2-28H,1H3
InChIKeyHJCMAGDSGNHXDT-UHFFFAOYSA-N
MW698.86 g/mol
LogP11.62
Rot. Bonds6

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

2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 58480049) has the molecular formula C46H30N6S and a molecular weight of 698.86 g/mol. Its IUPAC name is 2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
PubChem CID58480049
Molecular FormulaC46H30N6S
Molecular Weight698.86 g/mol
Exact Mass698.23
IUPAC Name2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
SMILESCc1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C46H30N6S/c1-29-18-20-30(21-19-29)44-50-51-45(52(44)37-13-3-2-4-14-37)33-11-7-10-31(24-33)34-25-35(27-36(26-34)46-49-40-16-5-6-17-41(40)53-46)39-28-32-12-8-22-47-42(32)43-38(39)15-9-23-48-43/h2-28H,1H3
InChIKeyHJCMAGDSGNHXDT-UHFFFAOYSA-N
XLogP11.62
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 511.62
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-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole (CID 58480049) is 2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole is Cc1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is HJCMAGDSGNHXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6S/c1-29-18-20-30(21-19-29)44-50-51-45(52(44)37-13-3-2-4-14-37)33-11-7-10-31(24-33)34-25-35(27-36(26-34)46-49-40-16-5-6-17-41(40)53-46)39-28-32-12-8-22-47-42(32)43-38(39)15-9-23-48-43/h2-28H,1H3.
What are the key properties of 2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole has a molecular weight of 698.86 g/mol, XLogP of 11.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58480049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).