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

C44H26N4OS — CID 171411298

IUPAC2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cc6sc7ccccc7c6c6nc(-c7ccccc7)oc56)n4)cc3c2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-12-27(13-5-1)31-22-20-28-21-23-32(25-33(28)24-31)42-46-41(29-14-6-2-7-15-29)47-43(48-42)35-26-37-38(34-18-10-11-19-36(34)50-37)39-40(35)49-44(45-39)30-16-8-3-9-17-30/h1-26H
InChIKeyUCHCHDCQRZKJMK-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

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

2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 171411298) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
PubChem CID171411298
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cc6sc7ccccc7c6c6nc(-c7ccccc7)oc56)n4)cc3c2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-12-27(13-5-1)31-22-20-28-21-23-32(25-33(28)24-31)42-46-41(29-14-6-2-7-15-29)47-43(48-42)35-26-37-38(34-18-10-11-19-36(34)50-37)39-40(35)49-44(45-39)30-16-8-3-9-17-30/h1-26H
InChIKeyUCHCHDCQRZKJMK-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

2-phenyl-8-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411419
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770
2-(7-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741718
15-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631413
2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455980
2-phenyl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456513
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
4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455898
2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole
CID 164747987
18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631563
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole (CID 171411298) is 2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5cc6sc7ccccc7c6c6nc(-c7ccccc7)oc56)n4)cc3c2)cc1.
What is the InChIKey of 2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The InChIKey is UCHCHDCQRZKJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-4-12-27(13-5-1)31-22-20-28-21-23-32(25-33(28)24-31)42-46-41(29-14-6-2-7-15-29)47-43(48-42)35-26-37-38(34-18-10-11-19-36(34)50-37)39-40(35)49-44(45-39)30-16-8-3-9-17-30/h1-26H.
What are the key properties of 2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
2-phenyl-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][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-4-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 171411298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).