2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole

C44H26N4OS — CID 171455542

IUPAC2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8oc(-c9ccccc9)nc8cc7c56)n4)cc3c2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-38-40(34)35-25-36-37(26-39(35)50-38)49-44(45-36)30-15-8-3-9-16-30/h1-26H
InChIKeyRKQGXIRGBYOVTL-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

About 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole

2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171455542) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID171455542
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8oc(-c9ccccc9)nc8cc7c56)n4)cc3c2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-38-40(34)35-25-36-37(26-39(35)50-38)49-44(45-36)30-15-8-3-9-16-30/h1-26H
InChIKeyRKQGXIRGBYOVTL-UHFFFAOYSA-N
XLogP11.87
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-naphthalen-2-yl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456529
5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456022
5-[4-naphthalen-2-yl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455805
2-naphthalen-2-yl-5-[5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456100
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455314
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
2-(7-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741718
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456149
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455938
2-phenyl-4-(7-phenylnaphthalen-2-yl)-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
CID 166848577

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171455542) is 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7cc8oc(-c9ccccc9)nc8cc7c56)n4)cc3c2)cc1.
What is the InChIKey of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The InChIKey is RKQGXIRGBYOVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-4-11-27(12-5-1)31-21-19-28-20-22-32(24-33(28)23-31)42-46-41(29-13-6-2-7-14-29)47-43(48-42)34-17-10-18-38-40(34)35-25-36-37(26-39(35)50-38)49-44(45-36)30-15-8-3-9-16-30/h1-26H.
What are the key properties of 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole?
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole has a molecular weight of 658.79 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171455542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).