6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole

C36H22N2OS — CID 58028252

IUPAC6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc3nc(-c4ccc5cc(-c6nc7ccc(-c8ccccc8)cc7s6)ccc5c4)oc3c2)cc1
InChIInChI=1S/C36H22N2OS/c1-3-7-23(8-4-1)27-15-17-31-33(21-27)39-35(37-31)29-13-11-26-20-30(14-12-25(26)19-29)36-38-32-18-16-28(22-34(32)40-36)24-9-5-2-6-10-24/h1-22H
InChIKeyVJXXNYIMBNTVSP-UHFFFAOYSA-N
MW530.65 g/mol
LogP10.26
Rot. Bonds4

About 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole

6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole (PubChem CID 58028252) has the molecular formula C36H22N2OS and a molecular weight of 530.65 g/mol. Its IUPAC name is 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
PubChem CID58028252
Molecular FormulaC36H22N2OS
Molecular Weight530.65 g/mol
Exact Mass530.15
IUPAC Name6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc3nc(-c4ccc5cc(-c6nc7ccc(-c8ccccc8)cc7s6)ccc5c4)oc3c2)cc1
InChIInChI=1S/C36H22N2OS/c1-3-7-23(8-4-1)27-15-17-31-33(21-27)39-35(37-31)29-13-11-26-20-30(14-12-25(26)19-29)36-38-32-18-16-28(22-34(32)40-36)24-9-5-2-6-10-24/h1-22H
InChIKeyVJXXNYIMBNTVSP-UHFFFAOYSA-N
XLogP10.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole?
The IUPAC name of 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole (CID 58028252) is 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole is c1ccc(-c2ccc3nc(-c4ccc5cc(-c6nc7ccc(-c8ccccc8)cc7s6)ccc5c4)oc3c2)cc1.
What is the InChIKey of 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole?
The InChIKey is VJXXNYIMBNTVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS/c1-3-7-23(8-4-1)27-15-17-31-33(21-27)39-35(37-31)29-13-11-26-20-30(14-12-25(26)19-29)36-38-32-18-16-28(22-34(32)40-36)24-9-5-2-6-10-24/h1-22H.
What are the key properties of 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole?
6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole has a molecular weight of 530.65 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 58028252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).