2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole

C52H32N2OS — CID 58028258

IUPAC2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc3nc(-c4ccc5cc6cc(-c7nc8cc(-c9ccccc9)c(-c9ccccc9)cc8s7)ccc6cc5c4)oc3cc2-c2ccccc2)cc1
InChIInChI=1S/C52H32N2OS/c1-5-13-33(14-6-1)43-29-47-49(31-45(43)35-17-9-3-10-18-35)55-51(53-47)39-23-21-37-26-42-28-40(24-22-38(42)25-41(37)27-39)52-54-48-30-44(34-15-7-2-8-16-34)46(32-50(48)56-52)36-19-11-4-12-20-36/h1-32H
InChIKeyFMNLDKIRUMNOJH-UHFFFAOYSA-N
MW732.91 g/mol
LogP14.75
Rot. Bonds6

About 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole

2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole (PubChem CID 58028258) has the molecular formula C52H32N2OS and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole
PubChem CID58028258
Molecular FormulaC52H32N2OS
Molecular Weight732.91 g/mol
Exact Mass732.22
IUPAC Name2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc3nc(-c4ccc5cc6cc(-c7nc8cc(-c9ccccc9)c(-c9ccccc9)cc8s7)ccc6cc5c4)oc3cc2-c2ccccc2)cc1
InChIInChI=1S/C52H32N2OS/c1-5-13-33(14-6-1)43-29-47-49(31-45(43)35-17-9-3-10-18-35)55-51(53-47)39-23-21-37-26-42-28-40(24-22-38(42)25-41(37)27-39)52-54-48-30-44(34-15-7-2-8-16-34)46(32-50(48)56-52)36-19-11-4-12-20-36/h1-32H
InChIKeyFMNLDKIRUMNOJH-UHFFFAOYSA-N
XLogP14.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The IUPAC name of 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole (CID 58028258) is 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The canonical SMILES for 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole is c1ccc(-c2cc3nc(-c4ccc5cc6cc(-c7nc8cc(-c9ccccc9)c(-c9ccccc9)cc8s7)ccc6cc5c4)oc3cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The InChIKey is FMNLDKIRUMNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2OS/c1-5-13-33(14-6-1)43-29-47-49(31-45(43)35-17-9-3-10-18-35)55-51(53-47)39-23-21-37-26-42-28-40(24-22-38(42)25-41(37)27-39)52-54-48-30-44(34-15-7-2-8-16-34)46(32-50(48)56-52)36-19-11-4-12-20-36/h1-32H.
What are the key properties of 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole?
2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole has a molecular weight of 732.91 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5,6-diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole is sourced from PubChem (CID 58028258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).