2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine

C53H31N3S2 — CID 176775505

IUPAC2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4c(-c5ccccc5)cccc4c4sc5ccccc5c34)nc(-c3cc4c(-c5ccccc5)cccc4c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C53H31N3S2/c1-4-16-32(17-5-1)35-24-14-26-37-41(35)30-43(47-39-22-10-12-28-45(39)57-49(37)47)52-54-51(34-20-8-3-9-21-34)55-53(56-52)44-31-42-36(33-18-6-2-7-19-33)25-15-27-38(42)50-48(44)40-23-11-13-29-46(40)58-50/h1-31H
InChIKeyYJIZOIPTFSUUPB-UHFFFAOYSA-N
MW773.99 g/mol
LogP15.25
Rot. Bonds5

About 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine

2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine (PubChem CID 176775505) has the molecular formula C53H31N3S2 and a molecular weight of 773.99 g/mol. Its IUPAC name is 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
PubChem CID176775505
Molecular FormulaC53H31N3S2
Molecular Weight773.99 g/mol
Exact Mass773.20
IUPAC Name2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4c(-c5ccccc5)cccc4c4sc5ccccc5c34)nc(-c3cc4c(-c5ccccc5)cccc4c4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C53H31N3S2/c1-4-16-32(17-5-1)35-24-14-26-37-41(35)30-43(47-39-22-10-12-28-45(39)57-49(37)47)52-54-51(34-20-8-3-9-21-34)55-53(56-52)44-31-42-36(33-18-6-2-7-19-33)25-15-27-38(42)50-48(44)40-23-11-13-29-46(40)58-50/h1-31H
InChIKeyYJIZOIPTFSUUPB-UHFFFAOYSA-N
XLogP15.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.99
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 174310512
2,4-diphenyl-6-[6-(1-phenyldibenzothiophen-4-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170199450
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
2-dibenzothiophen-4-yl-4-(3-dibenzothiophen-1-ylphenyl)-6-(4-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139304158
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-phenyl-4-[9-(4-phenyldibenzothiophen-1-yl)dibenzothiophen-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200044
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 155481250
2,4-diphenyl-6-[6-(5-phenylnaphthalen-1-yl)naphtho[3,2-b][1]benzothiol-11-yl]-1,3,5-triazine
CID 162712568
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine (CID 176775505) is 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3cc4c(-c5ccccc5)cccc4c4sc5ccccc5c34)nc(-c3cc4c(-c5ccccc5)cccc4c4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?
The InChIKey is YJIZOIPTFSUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3S2/c1-4-16-32(17-5-1)35-24-14-26-37-41(35)30-43(47-39-22-10-12-28-45(39)57-49(37)47)52-54-51(34-20-8-3-9-21-34)55-53(56-52)44-31-42-36(33-18-6-2-7-19-33)25-15-27-38(42)50-48(44)40-23-11-13-29-46(40)58-50/h1-31H.
What are the key properties of 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?
2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine has a molecular weight of 773.99 g/mol, XLogP of 15.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine is sourced from PubChem (CID 176775505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).