2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole

C48H33N5S — CID 58479948

IUPAC2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
SMILESCc1cc(C)cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6ncccc56)c4)c3)n2-c2ccccc2)c1
InChIInChI=1S/C48H33N5S/c1-30-22-31(2)24-37(23-30)47-52-51-46(53(47)39-15-4-3-5-16-39)34-14-10-13-32(25-34)35-26-36(28-38(27-35)48-50-43-19-8-9-20-44(43)54-48)42-29-33-12-6-7-17-40(33)45-41(42)18-11-21-49-45/h3-29H,1-2H3
InChIKeyGKARZFZAAZVAKV-UHFFFAOYSA-N
MW711.89 g/mol
LogP12.53
Rot. Bonds6

About 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole

2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole (PubChem CID 58479948) has the molecular formula C48H33N5S and a molecular weight of 711.89 g/mol. Its IUPAC name is 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
PubChem CID58479948
Molecular FormulaC48H33N5S
Molecular Weight711.89 g/mol
Exact Mass711.25
IUPAC Name2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
SMILESCc1cc(C)cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6ncccc56)c4)c3)n2-c2ccccc2)c1
InChIInChI=1S/C48H33N5S/c1-30-22-31(2)24-37(23-30)47-52-51-46(53(47)39-15-4-3-5-16-39)34-14-10-13-32(25-34)35-26-36(28-38(27-35)48-50-43-19-8-9-20-44(43)54-48)42-29-33-12-6-7-17-40(33)45-41(42)18-11-21-49-45/h3-29H,1-2H3
InChIKeyGKARZFZAAZVAKV-UHFFFAOYSA-N
XLogP12.53
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.89
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole (CID 58479948) is 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole is Cc1cc(C)cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6ncccc56)c4)c3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is GKARZFZAAZVAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5S/c1-30-22-31(2)24-37(23-30)47-52-51-46(53(47)39-15-4-3-5-16-39)34-14-10-13-32(25-34)35-26-36(28-38(27-35)48-50-43-19-8-9-20-44(43)54-48)42-29-33-12-6-7-17-40(33)45-41(42)18-11-21-49-45/h3-29H,1-2H3.
What are the key properties of 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 711.89 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58479948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).