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

C38H22N4S2 — CID 139455067

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)cc3)nc12
InChIInChI=1S/C38H22N4S2/c1-3-9-33-31(7-1)41-37(43-33)28-20-27(21-29(22-28)38-42-32-8-2-4-10-34(32)44-38)23-11-13-24(14-12-23)30-18-17-26-16-15-25-6-5-19-39-35(25)36(26)40-30/h1-22H
InChIKeyNCKGMLOOQLGDIW-UHFFFAOYSA-N
MW598.76 g/mol
LogP10.67
Rot. Bonds4

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

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 139455067) has the molecular formula C38H22N4S2 and a molecular weight of 598.76 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole
PubChem CID139455067
Molecular FormulaC38H22N4S2
Molecular Weight598.76 g/mol
Exact Mass598.13
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)cc3)nc12
InChIInChI=1S/C38H22N4S2/c1-3-9-33-31(7-1)41-37(43-33)28-20-27(21-29(22-28)38-42-32-8-2-4-10-34(32)44-38)23-11-13-24(14-12-23)30-18-17-26-16-15-25-6-5-19-39-35(25)36(26)40-30/h1-22H
InChIKeyNCKGMLOOQLGDIW-UHFFFAOYSA-N
XLogP10.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 510.67
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-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole (CID 139455067) is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)cc3)nc12.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is NCKGMLOOQLGDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4S2/c1-3-9-33-31(7-1)41-37(43-33)28-20-27(21-29(22-28)38-42-32-8-2-4-10-34(32)44-38)23-11-13-24(14-12-23)30-18-17-26-16-15-25-6-5-19-39-35(25)36(26)40-30/h1-22H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 598.76 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139455067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).