2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole

C32H21N3OS — CID 134223908

IUPAC2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole
SMILESc1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C32H21N3OS/c1-2-7-21(8-3-1)20-36-28-17-15-24(19-25(28)32-35-27-10-4-5-11-29(27)37-32)26-16-14-23-13-12-22-9-6-18-33-30(22)31(23)34-26/h1-19H,20H2
InChIKeyUEMBPFHKXPZCMQ-UHFFFAOYSA-N
MW495.61 g/mol
LogP8.31
Rot. Bonds5

About 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole

2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole (PubChem CID 134223908) has the molecular formula C32H21N3OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole
PubChem CID134223908
Molecular FormulaC32H21N3OS
Molecular Weight495.61 g/mol
Exact Mass495.14
IUPAC Name2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole
SMILESc1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C32H21N3OS/c1-2-7-21(8-3-1)20-36-28-17-15-24(19-25(28)32-35-27-10-4-5-11-29(27)37-32)26-16-14-23-13-12-22-9-6-18-33-30(22)31(23)34-26/h1-19H,20H2
InChIKeyUEMBPFHKXPZCMQ-UHFFFAOYSA-N
XLogP8.31
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole (CID 134223908) is 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole is c1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole?
The InChIKey is UEMBPFHKXPZCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3OS/c1-2-7-21(8-3-1)20-36-28-17-15-24(19-25(28)32-35-27-10-4-5-11-29(27)37-32)26-16-14-23-13-12-22-9-6-18-33-30(22)31(23)34-26/h1-19H,20H2.
What are the key properties of 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole?
2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole has a molecular weight of 495.61 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,10-phenanthrolin-2-yl)-2-phenylmethoxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 134223908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).