4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole

C50H28N4OS2 — CID 171456319

IUPAC4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccc(-c4c5nc(-c6ccccc6)sc5cc5sc6ccccc6c45)c4ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C50H28N4OS2/c1-3-14-29(15-4-1)47-52-48(54-49(53-47)37-22-13-24-39-43(37)35-20-9-11-23-38(35)55-39)34-27-26-33(31-18-7-8-19-32(31)34)45-44-36-21-10-12-25-40(36)56-41(44)28-42-46(45)51-50(57-42)30-16-5-2-6-17-30/h1-28H
InChIKeyPDWYXUZFLILCPF-UHFFFAOYSA-N
MW764.94 g/mol
LogP14.24
Rot. Bonds5

About 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole

4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole (PubChem CID 171456319) has the molecular formula C50H28N4OS2 and a molecular weight of 764.94 g/mol. Its IUPAC name is 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
PubChem CID171456319
Molecular FormulaC50H28N4OS2
Molecular Weight764.94 g/mol
Exact Mass764.17
IUPAC Name4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccc(-c4c5nc(-c6ccccc6)sc5cc5sc6ccccc6c45)c4ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C50H28N4OS2/c1-3-14-29(15-4-1)47-52-48(54-49(53-47)37-22-13-24-39-43(37)35-20-9-11-23-38(35)55-39)34-27-26-33(31-18-7-8-19-32(31)34)45-44-36-21-10-12-25-40(36)56-41(44)28-42-46(45)51-50(57-42)30-16-5-2-6-17-30/h1-28H
InChIKeyPDWYXUZFLILCPF-UHFFFAOYSA-N
XLogP14.24
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole with MolForge

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Related Compounds

4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167129871
4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455335
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455713
2-[5-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167124523
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-(7-naphtho[3,2-b][1]benzothiol-11-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741070
8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167124525
2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167127566
2-(7-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741718
2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455848
2-dibenzofuran-1-yl-4-phenyl-6-[5-(8-phenyldibenzothiophen-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731840

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The IUPAC name of 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole (CID 171456319) is 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole.
What is the SMILES notation for 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The canonical SMILES for 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole is c1ccc(-c2nc(-c3ccc(-c4c5nc(-c6ccccc6)sc5cc5sc6ccccc6c45)c4ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The InChIKey is PDWYXUZFLILCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4OS2/c1-3-14-29(15-4-1)47-52-48(54-49(53-47)37-22-13-24-39-43(37)35-20-9-11-23-38(35)55-39)34-27-26-33(31-18-7-8-19-32(31)34)45-44-36-21-10-12-25-40(36)56-41(44)28-42-46(45)51-50(57-42)30-16-5-2-6-17-30/h1-28H.
What are the key properties of 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole?
4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole has a molecular weight of 764.94 g/mol, XLogP of 14.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 171456319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).